3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide

C23H26ClFN4O2 — CID 78165259

IUPAC3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
SMILESCC(C)C1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NCc3cccc(Cl)c3)c2)C(N)=N1
InChIInChI=1S/C23H26ClFN4O2/c1-14(2)23(3)11-20(30)29(22(26)28-23)13-16-7-17(10-19(25)9-16)21(31)27-12-15-5-4-6-18(24)8-15/h4-10,14H,11-13H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyQGCKOHQNHOBDKC-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.87
Rot. Bonds6

About 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide

3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide (PubChem CID 78165259) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
PubChem CID78165259
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
SMILESCC(C)C1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NCc3cccc(Cl)c3)c2)C(N)=N1
InChIInChI=1S/C23H26ClFN4O2/c1-14(2)23(3)11-20(30)29(22(26)28-23)13-16-7-17(10-19(25)9-16)21(31)27-12-15-5-4-6-18(24)8-15/h4-10,14H,11-13H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyQGCKOHQNHOBDKC-UHFFFAOYSA-N
XLogP3.87
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 123621307
5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 123879261
(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 130357359
2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 78165219
3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide
CID 123815466
2-amino-3-[[3-[4-(3,5-dichlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 123165660
3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
CID 78165022
(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 158438230
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
N-[(3-chlorophenyl)methyl]-3,4,5-trifluorobenzamide
CID 63188835
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
2-amino-3-[(3-chlorophenyl)methyl]-5-[5-(3-fluorophenyl)-3-oxopentyl]-5-methylimidazol-4-one
CID 58425050

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide?
The IUPAC name of 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide (CID 78165259) is 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide?
The canonical SMILES for 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide is CC(C)C1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NCc3cccc(Cl)c3)c2)C(N)=N1.
What is the InChIKey of 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide?
The InChIKey is QGCKOHQNHOBDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-14(2)23(3)11-20(30)29(22(26)28-23)13-16-7-17(10-19(25)9-16)21(31)27-12-15-5-4-6-18(24)8-15/h4-10,14H,11-13H2,1-3H3,(H2,26,28)(H,27,31).
What are the key properties of 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide?
3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide has a molecular weight of 444.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide is sourced from PubChem (CID 78165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).