4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one

C12H20N4O — CID 136850101

IUPAC4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCCNCC2)cc(=O)[nH]1
InChIInChI=1S/C12H20N4O/c1-2-10-15-11(8-12(17)16-10)14-9-4-3-6-13-7-5-9/h8-9,13H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyPVVXNDDUUJMXBE-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.89
Rot. Bonds3

About 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one

4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136850101) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one
PubChem CID136850101
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCCNCC2)cc(=O)[nH]1
InChIInChI=1S/C12H20N4O/c1-2-10-15-11(8-12(17)16-10)14-9-4-3-6-13-7-5-9/h8-9,13H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyPVVXNDDUUJMXBE-UHFFFAOYSA-N
XLogP0.89
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-aminoazepan-2-yl)-1H-pyrimidin-6-one
CID 70489863
2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one
CID 84675426
2-(Aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one
CID 84699561
2-methyl-4-(octylamino)-1H-pyrimidin-6-one
CID 135818518
4-amino-2-(2-aminobutyl)-1H-pyrimidin-6-one
CID 136077823
2-propyl-4-(propylamino)-1H-pyrimidin-6-one
CID 136278176
2-(azepan-2-ylmethyl)-4-methyl-1H-pyrimidin-6-one
CID 136314497
4-(dimethylamino)-2-(pyrrolidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 136314512
2-(1-aminoethyl)-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 136314515
2-(aminomethyl)-4-(azepan-1-yl)-1H-pyrimidin-6-one
CID 136314517
4-amino-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 136326530
2-(azepan-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 136326798

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one (CID 136850101) is 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NC2CCCNCC2)cc(=O)[nH]1.
What is the InChIKey of 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is PVVXNDDUUJMXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-10-15-11(8-12(17)16-10)14-9-4-3-6-13-7-5-9/h8-9,13H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one?
4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 236.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136850101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).