4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one

C9H15ClN4O — CID 136902402

IUPAC4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
SMILESCC(N)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H15ClN4O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyGBMDTNLAQNXPKQ-UHFFFAOYSA-N
MW230.70 g/mol
LogP0.96
Rot. Bonds5

About 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one

4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136902402) has the molecular formula C9H15ClN4O and a molecular weight of 230.70 g/mol. Its IUPAC name is 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
PubChem CID136902402
Molecular FormulaC9H15ClN4O
Molecular Weight230.70 g/mol
Exact Mass230.09
IUPAC Name4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
SMILESCC(N)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H15ClN4O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyGBMDTNLAQNXPKQ-UHFFFAOYSA-N
XLogP0.96
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one (CID 136902402) is 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one is CC(N)CCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is GBMDTNLAQNXPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one?
4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 230.70 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136902402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).