2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one

C10H16N4O — CID 135417614

IUPAC2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCCNCC2)n1
InChIInChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15)
InChIKeyCZZGTZUJBSXVLV-UHFFFAOYSA-N
MW208.26 g/mol
LogP-0.12
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one

2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135417614) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135417614
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCCNCC2)n1
InChIInChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15)
InChIKeyCZZGTZUJBSXVLV-UHFFFAOYSA-N
XLogP-0.12
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 135417614) is 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCCNCC2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CZZGTZUJBSXVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15).
What are the key properties of 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 208.26 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135417614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).