3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide

C23H28N4O2 — CID 59388025

IUPAC3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C23H28N4O2/c1-15(2)14-25-21(29)18-9-5-7-16(11-18)17-8-6-10-19(12-17)23(3)13-20(28)27(4)22(24)26-23/h5-12,15H,13-14H2,1-4H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKeyWRZQLLQZNHHBSG-QHCPKHFHSA-N
MW392.50 g/mol
LogP3.13
Rot. Bonds5

About 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide

3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide (PubChem CID 59388025) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide
PubChem CID59388025
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C23H28N4O2/c1-15(2)14-25-21(29)18-9-5-7-16(11-18)17-8-6-10-19(12-17)23(3)13-20(28)27(4)22(24)26-23/h5-12,15H,13-14H2,1-4H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKeyWRZQLLQZNHHBSG-QHCPKHFHSA-N
XLogP3.13
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide (CID 59388025) is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide?
The InChIKey is WRZQLLQZNHHBSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15(2)14-25-21(29)18-9-5-7-16(11-18)17-8-6-10-19(12-17)23(3)13-20(28)27(4)22(24)26-23/h5-12,15H,13-14H2,1-4H3,(H2,24,26)(H,25,29)/t23-/m0/s1.
What are the key properties of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide?
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide has a molecular weight of 392.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 59388025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).