4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one

C12H20N4O2 — CID 136726422

IUPAC4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CCCN(C)CC2C)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-9-7-15(2)5-4-6-16(9)11-10(18-3)12(17)14-8-13-11/h8-9H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyZQXSYBIYOASHGJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.31
Rot. Bonds2

About 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one

4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136726422) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136726422
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CCCN(C)CC2C)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-9-7-15(2)5-4-6-16(9)11-10(18-3)12(17)14-8-13-11/h8-9H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyZQXSYBIYOASHGJ-UHFFFAOYSA-N
XLogP0.31
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136677201
2-[ethyl-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetamide
CID 136713550
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136726439
5-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731507
4-[3-(diethylamino)propyl-ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136752208
5-methoxy-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780973
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780980
5-methoxy-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780988
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781005
4-[3-aminopropyl(cyclobutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136827340
4-[2-aminoethyl(cyclobutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136827348
5-methoxy-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136842966

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136726422) is 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(N2CCCN(C)CC2C)nc[nH]c1=O.
What is the InChIKey of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is ZQXSYBIYOASHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9-7-15(2)5-4-6-16(9)11-10(18-3)12(17)14-8-13-11/h8-9H,4-7H2,1-3H3,(H,13,14,17).
What are the key properties of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136726422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).