4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one

C13H22ClN5O — CID 136972692

IUPAC4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCCC(CCN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C13H22ClN5O/c1-2-10(3-4-15)18-5-7-19(8-6-18)12-11(14)13(20)17-9-16-12/h9-10H,2-8,15H2,1H3,(H,16,17,20)
InChIKeyNCGDLDXNSDFPNJ-UHFFFAOYSA-N
MW299.81 g/mol
LogP0.67
Rot. Bonds5

About 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one

4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972692) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972692
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCCC(CCN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C13H22ClN5O/c1-2-10(3-4-15)18-5-7-19(8-6-18)12-11(14)13(20)17-9-16-12/h9-10H,2-8,15H2,1H3,(H,16,17,20)
InChIKeyNCGDLDXNSDFPNJ-UHFFFAOYSA-N
XLogP0.67
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136972692) is 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is CCC(CCN)N1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is NCGDLDXNSDFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c1-2-10(3-4-15)18-5-7-19(8-6-18)12-11(14)13(20)17-9-16-12/h9-10H,2-8,15H2,1H3,(H,16,17,20).
What are the key properties of 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 299.81 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).