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

C9H15N5O — CID 136776197

IUPAC2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESNc1nc(N2CCCNCC2)cc(=O)[nH]1
InChIInChI=1S/C9H15N5O/c10-9-12-7(6-8(15)13-9)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H3,10,12,13,15)
InChIKeyNXPAORCCUAVIPN-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.85
Rot. Bonds1

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

2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136776197) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136776197
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESNc1nc(N2CCCNCC2)cc(=O)[nH]1
InChIInChI=1S/C9H15N5O/c10-9-12-7(6-8(15)13-9)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H3,10,12,13,15)
InChIKeyNXPAORCCUAVIPN-UHFFFAOYSA-N
XLogP-0.85
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136776197) is 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one is Nc1nc(N2CCCNCC2)cc(=O)[nH]1.
What is the InChIKey of 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is NXPAORCCUAVIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c10-9-12-7(6-8(15)13-9)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H3,10,12,13,15).
What are the key properties of 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 209.25 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136776197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).