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

C23H28N4O2 — CID 71738909

IUPAC3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1
InChIInChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKeyOFTSPVADFMQIGQ-QHCPKHFHSA-N
MW392.50 g/mol
LogP3.08
Rot. Bonds6

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

3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide (PubChem CID 71738909) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
PubChem CID71738909
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1
InChIInChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKeyOFTSPVADFMQIGQ-QHCPKHFHSA-N
XLogP3.08
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
The IUPAC name of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide (CID 71738909) is 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide.
What is the SMILES notation for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
The canonical SMILES for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide is CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1.
What is the InChIKey of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
The InChIKey is OFTSPVADFMQIGQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1.
What are the key properties of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide has a molecular weight of 392.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide is sourced from PubChem (CID 71738909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).