(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide

C99H107ClF4N16O7S — CID 157493785

IUPAC(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide
SMILESCCCN(CCC)C(=O)c1cncc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)N=C1N.CN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N
InChIInChI=1S/C28H31N5O2.C26H37ClN4O2.C24H22F3N3O2S.C21H17FN4O/c1-3-15-32(16-4-2)25(34)22-17-21(18-30-19-22)20-33-26(35)28(31-27(33)29,23-11-7-5-8-12-23)24-13-9-6-10-14-24;1-31-24(33)26(30-25(31)28,14-13-18-7-3-2-4-8-18)17-19-9-5-12-22(15-19)29-23(32)20-10-6-11-21(27)16-20;1-23(19(11-15-7-4-3-5-8-15)21(31)30(2)22(28)29-23)20-13-17(14-33-20)16-9-6-10-18(12-16)32-24(25,26)27;1-26-19(27)21(25-20(26)23,16-7-3-2-4-8-16)17-9-5-6-14(10-17)15-11-18(22)13-24-12-15/h5-14,17-19H,3-4,15-16,20H2,1-2H3,(H2,29,31);6,10-11,16,18-19,22H,2-5,7-9,12-15,17H2,1H3,(H2,28,30)(H,29,32);3-10,12-14,19H,11H2,1-2H3,(H2,28,29);2-13H,1H3,(H2,23,25)/t;19-,22+,26+;19-,23-;/m.00./s1
InChIKeyBXOUFZBNQNCGIG-XFXMIVFSSA-N
MW1776.56 g/mol
LogP16.94
Rot. Bonds24

About (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide

(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide (PubChem CID 157493785) has the molecular formula C99H107ClF4N16O7S and a molecular weight of 1776.56 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide
PubChem CID157493785
Molecular FormulaC99H107ClF4N16O7S
Molecular Weight1776.56 g/mol
Exact Mass1774.79
IUPAC Name(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide
SMILESCCCN(CCC)C(=O)c1cncc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)N=C1N.CN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N
InChIInChI=1S/C28H31N5O2.C26H37ClN4O2.C24H22F3N3O2S.C21H17FN4O/c1-3-15-32(16-4-2)25(34)22-17-21(18-30-19-22)20-33-26(35)28(31-27(33)29,23-11-7-5-8-12-23)24-13-9-6-10-14-24;1-31-24(33)26(30-25(31)28,14-13-18-7-3-2-4-8-18)17-19-9-5-12-22(15-19)29-23(32)20-10-6-11-21(27)16-20;1-23(19(11-15-7-4-3-5-8-15)21(31)30(2)22(28)29-23)20-13-17(14-33-20)16-9-6-10-18(12-16)32-24(25,26)27;1-26-19(27)21(25-20(26)23,16-7-3-2-4-8-16)17-9-5-6-14(10-17)15-11-18(22)13-24-12-15/h5-14,17-19H,3-4,15-16,20H2,1-2H3,(H2,29,31);6,10-11,16,18-19,22H,2-5,7-9,12-15,17H2,1H3,(H2,28,30)(H,29,32);3-10,12-14,19H,11H2,1-2H3,(H2,28,29);2-13H,1H3,(H2,23,25)/t;19-,22+,26+;19-,23-;/m.00./s1
InChIKeyBXOUFZBNQNCGIG-XFXMIVFSSA-N
XLogP16.94
TPSA319.18 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.56
LogP ≤ 516.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide?
The IUPAC name of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide (CID 157493785) is (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide.
What is the SMILES notation for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide?
The canonical SMILES for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide is CCCN(CCC)C(=O)c1cncc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)N=C1N.CN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide?
The InChIKey is BXOUFZBNQNCGIG-XFXMIVFSSA-N. The full InChI is InChI=1S/C28H31N5O2.C26H37ClN4O2.C24H22F3N3O2S.C21H17FN4O/c1-3-15-32(16-4-2)25(34)22-17-21(18-30-19-22)20-33-26(35)28(31-27(33)29,23-11-7-5-8-12-23)24-13-9-6-10-14-24;1-31-24(33)26(30-25(31)28,14-13-18-7-3-2-4-8-18)17-19-9-5-12-22(15-19)29-23(32)20-10-6-11-21(27)16-20;1-23(19(11-15-7-4-3-5-8-15)21(31)30(2)22(28)29-23)20-13-17(14-33-20)16-9-6-10-18(12-16)32-24(25,26)27;1-26-19(27)21(25-20(26)23,16-7-3-2-4-8-16)17-9-5-6-14(10-17)15-11-18(22)13-24-12-15/h5-14,17-19H,3-4,15-16,20H2,1-2H3,(H2,29,31);6,10-11,16,18-19,22H,2-5,7-9,12-15,17H2,1H3,(H2,28,30)(H,29,32);3-10,12-14,19H,11H2,1-2H3,(H2,28,29);2-13H,1H3,(H2,23,25)/t;19-,22+,26+;19-,23-;/m.00./s1.
What are the key properties of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide?
(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide has a molecular weight of 1776.56 g/mol, XLogP of 16.94, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropylpyridine-3-carboxamide is sourced from PubChem (CID 157493785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).