4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one

C13H22ClN5O — CID 136972678

IUPAC4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESNCCCCCN1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C13H22ClN5O/c14-11-12(16-10-17-13(11)20)19-8-6-18(7-9-19)5-3-1-2-4-15/h10H,1-9,15H2,(H,16,17,20)
InChIKeyBJLFGEZGNAZYLV-UHFFFAOYSA-N
MW299.81 g/mol
LogP0.67
Rot. Bonds6

About 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one

4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972678) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972678
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESNCCCCCN1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C13H22ClN5O/c14-11-12(16-10-17-13(11)20)19-8-6-18(7-9-19)5-3-1-2-4-15/h10H,1-9,15H2,(H,16,17,20)
InChIKeyBJLFGEZGNAZYLV-UHFFFAOYSA-N
XLogP0.67
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-Aminopiperidin-1-yl)-3,4-dihydropyrimidin-4-one dihydrochloride
CID 139026488
5-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137009569
5-amino-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 135568308
5-amino-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 135786489
5-chloro-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672454
4-(5-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136689845
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-chloro-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733818
4-(6-aminohexylamino)-5-chloro-1H-pyrimidin-6-one
CID 136755778
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
5-chloro-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780970

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136972678) is 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is NCCCCCN1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is BJLFGEZGNAZYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c14-11-12(16-10-17-13(11)20)19-8-6-18(7-9-19)5-3-1-2-4-15/h10H,1-9,15H2,(H,16,17,20).
What are the key properties of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 299.81 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-aminopentyl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).