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

C16H26N4O — CID 137281041

IUPAC4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCN(C3CCCC3)CC2)cc(=O)[nH]1
InChIInChI=1S/C16H26N4O/c1-13-17-14(11-16(21)18-13)12-19-7-4-8-20(10-9-19)15-5-2-3-6-15/h11,15H,2-10,12H2,1H3,(H,17,18,21)
InChIKeyQCELJMGXVGLBRU-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.53
Rot. Bonds3

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

4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137281041) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137281041
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCN(C3CCCC3)CC2)cc(=O)[nH]1
InChIInChI=1S/C16H26N4O/c1-13-17-14(11-16(21)18-13)12-19-7-4-8-20(10-9-19)15-5-2-3-6-15/h11,15H,2-10,12H2,1H3,(H,17,18,21)
InChIKeyQCELJMGXVGLBRU-UHFFFAOYSA-N
XLogP1.53
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-azepanylmethyl)-2-isopropyl-4(3H)-pyrimidinone
CID 136046577
(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 136585933
4-methyl-2-[1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one
CID 137028887
4-methyl-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one
CID 137060911
4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one
CID 137060912
2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 97390406
3-[2-(Cyclopentylamino)ethyl]-2,6-dimethylpyrimidin-4-one
CID 55236070
3-(2-Aminopentyl)-2,6-dimethylpyrimidin-4-one
CID 63767940
3-[2-(Ethylamino)pentyl]-2,6-dimethylpyrimidin-4-one
CID 63768655
2,6-Dimethyl-3-[2-(methylamino)pentyl]pyrimidin-4-one
CID 63768656
2,6-Dimethyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 63768678
3-[3-(Cyclopentylamino)propyl]-2,6-dimethylpyrimidin-4-one
CID 63768870

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one (CID 137281041) is 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2CCCN(C3CCCC3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QCELJMGXVGLBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13-17-14(11-16(21)18-13)12-19-7-4-8-20(10-9-19)15-5-2-3-6-15/h11,15H,2-10,12H2,1H3,(H,17,18,21).
What are the key properties of 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 290.41 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137281041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).