(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one

C13H20N4O2 — CID 136586222

IUPAC(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCCc1cc(=O)[nH]c(CN2CCCNC(=O)[C@@H]2C)n1
InChIInChI=1S/C13H20N4O2/c1-3-10-7-12(18)16-11(15-10)8-17-6-4-5-14-13(19)9(17)2/h7,9H,3-6,8H2,1-2H3,(H,14,19)(H,15,16,18)/t9-/m0/s1
InChIKeyPOGRRPDHZIXNRK-VIFPVBQESA-N
MW264.33 g/mol
LogP0.04
Rot. Bonds3

About (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one

(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 136586222) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID136586222
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCCc1cc(=O)[nH]c(CN2CCCNC(=O)[C@@H]2C)n1
InChIInChI=1S/C13H20N4O2/c1-3-10-7-12(18)16-11(15-10)8-17-6-4-5-14-13(19)9(17)2/h7,9H,3-6,8H2,1-2H3,(H,14,19)(H,15,16,18)/t9-/m0/s1
InChIKeyPOGRRPDHZIXNRK-VIFPVBQESA-N
XLogP0.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one (CID 136586222) is (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one is CCc1cc(=O)[nH]c(CN2CCCNC(=O)[C@@H]2C)n1.
What is the InChIKey of (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is POGRRPDHZIXNRK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-10-7-12(18)16-11(15-10)8-17-6-4-5-14-13(19)9(17)2/h7,9H,3-6,8H2,1-2H3,(H,14,19)(H,15,16,18)/t9-/m0/s1.
What are the key properties of (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one?
(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 264.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 136586222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).