3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide

C23H26F2N4O2 — CID 123621307

IUPAC3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide
SMILESCC(C)C1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NCc3ccccc3F)c2)C(N)=N1
InChIInChI=1S/C23H26F2N4O2/c1-14(2)23(3)11-20(30)29(22(26)28-23)13-15-8-17(10-18(24)9-15)21(31)27-12-16-6-4-5-7-19(16)25/h4-10,14H,11-13H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyUTRKGMMZKHCMPW-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.36
Rot. Bonds6

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

3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide (PubChem CID 123621307) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide
PubChem CID123621307
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide
SMILESCC(C)C1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NCc3ccccc3F)c2)C(N)=N1
InChIInChI=1S/C23H26F2N4O2/c1-14(2)23(3)11-20(30)29(22(26)28-23)13-15-8-17(10-18(24)9-15)21(31)27-12-16-6-4-5-7-19(16)25/h4-10,14H,11-13H2,1-3H3,(H2,26,28)(H,27,31)
InChIKeyUTRKGMMZKHCMPW-UHFFFAOYSA-N
XLogP3.36
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.36
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]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
CID 78165259
(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 158438230
3-[1-(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)ethyl]-5-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 78165039
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
3-amino-5-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzamide
CID 60862693
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8869243
3-[[4-(4-fluorophenyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 42851608
N-[(2-fluorophenyl)methyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
CID 110384380
3-(aminomethyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 18070244
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-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-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 78165219

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]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide?
The IUPAC name of 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) is 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide is CC(C)C1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NCc3ccccc3F)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]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide?
The InChIKey is UTRKGMMZKHCMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-14(2)23(3)11-20(30)29(22(26)28-23)13-15-8-17(10-18(24)9-15)21(31)27-12-16-6-4-5-7-19(16)25/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]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide?
3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide has a molecular weight of 428.48 g/mol, XLogP of 3.36, 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]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 123621307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).