N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid

C21H26F4N4O5 — CID 66727807

IUPACN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C3(O)CCC3)ccc2F)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN4O3.C2HF3O2/c1-17(2)15(26)24(4)16(21)23-18(17,3)12-10-11(6-7-13(12)20)22-14(25)19(27)8-5-9-19;3-2(4,5)1(6)7/h6-7,10,27H,5,8-9H2,1-4H3,(H2,21,23)(H,22,25);(H,6,7)/t18-;/m1./s1
InChIKeyYJBNEYKDKFVPCR-GMUIIQOCSA-N
MW490.45 g/mol
LogP2.34
Rot. Bonds3

About N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66727807) has the molecular formula C21H26F4N4O5 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66727807
Molecular FormulaC21H26F4N4O5
Molecular Weight490.45 g/mol
Exact Mass490.18
IUPAC NameN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C3(O)CCC3)ccc2F)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN4O3.C2HF3O2/c1-17(2)15(26)24(4)16(21)23-18(17,3)12-10-11(6-7-13(12)20)22-14(25)19(27)8-5-9-19;3-2(4,5)1(6)7/h6-7,10,27H,5,8-9H2,1-4H3,(H2,21,23)(H,22,25);(H,6,7)/t18-;/m1./s1
InChIKeyYJBNEYKDKFVPCR-GMUIIQOCSA-N
XLogP2.34
TPSA145.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-2-cyclobutylacetamide
CID 66727509
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59570580
2-amino-6-[5-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727648
2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727533
(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497057
(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497039
(6S)-2-amino-6-[2-fluoro-5-[(2-methylpyrazol-3-yl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497053
(6S)-2-amino-6-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497028
(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66747626
(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497076
2-amino-6-[2-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 76543670
2-amino-6-[2-fluoro-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727386

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 66727807) is N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C3(O)CCC3)ccc2F)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YJBNEYKDKFVPCR-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H25FN4O3.C2HF3O2/c1-17(2)15(26)24(4)16(21)23-18(17,3)12-10-11(6-7-13(12)20)22-14(25)19(27)8-5-9-19;3-2(4,5)1(6)7/h6-7,10,27H,5,8-9H2,1-4H3,(H2,21,23)(H,22,25);(H,6,7)/t18-;/m1./s1.
What are the key properties of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66727807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).