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

C13H20N4O2 — CID 136585933

IUPAC(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1Cc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O2/c1-3-10-13(19)14-5-4-6-17(10)8-11-15-9(2)7-12(18)16-11/h7,10H,3-6,8H2,1-2H3,(H,14,19)(H,15,16,18)/t10-/m0/s1
InChIKeyRSVJQSNUJPVICC-JTQLQIEISA-N
MW264.33 g/mol
LogP0.18
Rot. Bonds3

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

(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one (PubChem CID 136585933) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
PubChem CID136585933
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1Cc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O2/c1-3-10-13(19)14-5-4-6-17(10)8-11-15-9(2)7-12(18)16-11/h7,10H,3-6,8H2,1-2H3,(H,14,19)(H,15,16,18)/t10-/m0/s1
InChIKeyRSVJQSNUJPVICC-JTQLQIEISA-N
XLogP0.18
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 ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-azepan-1-yl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
CID 136145919
N~2~,N~2~-diethyl-N~1~-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]glycinamide
CID 136663687
N~1~-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-L-norvalinamide
CID 136664961
N-((4-Oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl)cyclopropanecarboxamide
CID 97382294
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
CID 97382295
2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 97390406
2-Cyclopropyl-N-((4-Oxo-4,6,7,8,9,10-Hexahydropyrimido[1,2-A][1,4]Diazepin-2-Yl)Methyl)Acetamide
CID 97467780
(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide
CID 123548458
7-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50964401
3-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
CID 54982349
2,6-Dimethyl-3-[2-(propylamino)propyl]pyrimidin-4-one
CID 55227672
2,6-Dimethyl-3-[2-(propylamino)butyl]pyrimidin-4-one
CID 63767942

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one (CID 136585933) is (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1Cc1nc(C)cc(=O)[nH]1.
What is the InChIKey of (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is RSVJQSNUJPVICC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-10-13(19)14-5-4-6-17(10)8-11-15-9(2)7-12(18)16-11/h7,10H,3-6,8H2,1-2H3,(H,14,19)(H,15,16,18)/t10-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 264.33 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 136585933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).