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

C9H14N4O — CID 1404231

IUPAC2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(N2CCCNCC2)[nH]1
InChIInChI=1S/C9H14N4O/c14-8-2-4-11-9(12-8)13-6-1-3-10-5-7-13/h2,4,10H,1,3,5-7H2,(H,11,12,14)
InChIKeyPDRYVPPJFZFCAH-UHFFFAOYSA-N
MW194.24 g/mol
LogP-0.43
Rot. Bonds1

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

2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 1404231) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID1404231
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(N2CCCNCC2)[nH]1
InChIInChI=1S/C9H14N4O/c14-8-2-4-11-9(12-8)13-6-1-3-10-5-7-13/h2,4,10H,1,3,5-7H2,(H,11,12,14)
InChIKeyPDRYVPPJFZFCAH-UHFFFAOYSA-N
XLogP-0.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.43
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)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 1404231) is 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one is O=c1ccnc(N2CCCNCC2)[nH]1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is PDRYVPPJFZFCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c14-8-2-4-11-9(12-8)13-6-1-3-10-5-7-13/h2,4,10H,1,3,5-7H2,(H,11,12,14).
What are the key properties of 2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 194.24 g/mol, XLogP of -0.43, 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)-1H-pyrimidin-6-one is sourced from PubChem (CID 1404231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).