3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide

C25H28F2N4O4 — CID 166705783

IUPAC3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC3c4cc(F)ccc4OC(C)(C)C3O)c2)C(N)=N1
InChIInChI=1S/C25H28F2N4O4/c1-24(2)11-19(32)31(23(28)30-24)12-13-7-14(9-16(27)8-13)22(34)29-20-17-10-15(26)5-6-18(17)35-25(3,4)21(20)33/h5-10,20-21,33H,11-12H2,1-4H3,(H2,28,30)(H,29,34)
InChIKeyVWFGXURWFDOFCU-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.79
Rot. Bonds4

About 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide

3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide (PubChem CID 166705783) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide.

Molecular Properties

Compound Name3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
PubChem CID166705783
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC3c4cc(F)ccc4OC(C)(C)C3O)c2)C(N)=N1
InChIInChI=1S/C25H28F2N4O4/c1-24(2)11-19(32)31(23(28)30-24)12-13-7-14(9-16(27)8-13)22(34)29-20-17-10-15(26)5-6-18(17)35-25(3,4)21(20)33/h5-10,20-21,33H,11-12H2,1-4H3,(H2,28,30)(H,29,34)
InChIKeyVWFGXURWFDOFCU-UHFFFAOYSA-N
XLogP2.79
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705915
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442055
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-4-carboxamide
CID 166707503
3-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3,3,3-trifluoropropyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705660
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide
CID 166005919
3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide
CID 166705576
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 164864952
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166705737
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 167558348
3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
CID 78165259

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
The IUPAC name of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide (CID 166705783) is 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide.
What is the SMILES notation for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
The canonical SMILES for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide is CC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC3c4cc(F)ccc4OC(C)(C)C3O)c2)C(N)=N1.
What is the InChIKey of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
The InChIKey is VWFGXURWFDOFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c1-24(2)11-19(32)31(23(28)30-24)12-13-7-14(9-16(27)8-13)22(34)29-20-17-10-15(26)5-6-18(17)35-25(3,4)21(20)33/h5-10,20-21,33H,11-12H2,1-4H3,(H2,28,30)(H,29,34).
What are the key properties of 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide has a molecular weight of 486.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide is sourced from PubChem (CID 166705783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).