2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one

C15H22N4O3 — CID 90651122

IUPAC2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)Cc1cc(C(=O)N2CCC(=O)NCC2C)nc(=O)[nH]1
InChIInChI=1S/C15H22N4O3/c1-9(2)6-11-7-12(18-15(22)17-11)14(21)19-5-4-13(20)16-8-10(19)3/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)(H,17,18,22)
InChIKeyIAECVQOQMGZGOF-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.32
Rot. Bonds3

About 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one

2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one (PubChem CID 90651122) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one
PubChem CID90651122
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)Cc1cc(C(=O)N2CCC(=O)NCC2C)nc(=O)[nH]1
InChIInChI=1S/C15H22N4O3/c1-9(2)6-11-7-12(18-15(22)17-11)14(21)19-5-4-13(20)16-8-10(19)3/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)(H,17,18,22)
InChIKeyIAECVQOQMGZGOF-UHFFFAOYSA-N
XLogP0.32
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-methylpropyl)-2-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]-1H-pyrimidine-4-carboxamide
CID 100055639
1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
CID 46983590
(2R)-2-amino-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-methylpentanamide
CID 56871875
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide
CID 56901883
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]propanamide
CID 46989095
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2,2-dimethyl-1-(pyrrolidin-1-ylmethyl)propyl]propanamide
CID 46992500
N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
CID 46997998
N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide
CID 50978045
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(2R)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 52391591
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 52391593
1-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 54982161
2-Amino-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
CID 81941419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one (CID 90651122) is 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one is CC(C)Cc1cc(C(=O)N2CCC(=O)NCC2C)nc(=O)[nH]1.
What is the InChIKey of 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one?
The InChIKey is IAECVQOQMGZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-9(2)6-11-7-12(18-15(22)17-11)14(21)19-5-4-13(20)16-8-10(19)3/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)(H,17,18,22).
What are the key properties of 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one?
2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one has a molecular weight of 306.37 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 90651122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).