5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one

C13H15ClN4O — CID 117211126

IUPAC5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one
SMILESNCCCNc1cnc(=O)[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O/c14-10-4-1-3-9(7-10)12-11(16-6-2-5-15)8-17-13(19)18-12/h1,3-4,7-8,16H,2,5-6,15H2,(H,17,18,19)
InChIKeyJVIUAAUHPJFSBG-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.85
Rot. Bonds5

About 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one

5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one (PubChem CID 117211126) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one
PubChem CID117211126
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one
SMILESNCCCNc1cnc(=O)[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O/c14-10-4-1-3-9(7-10)12-11(16-6-2-5-15)8-17-13(19)18-12/h1,3-4,7-8,16H,2,5-6,15H2,(H,17,18,19)
InChIKeyJVIUAAUHPJFSBG-UHFFFAOYSA-N
XLogP1.85
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.85
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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Related Compounds

6-(3-chlorophenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106515590
N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine
CID 117211122
N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine
CID 117211119
N'-[4-(3-chlorophenyl)-2-ethylpyrimidin-5-yl]propane-1,3-diamine
CID 117211767
5-(3-aminopropylamino)-6-methyl-1H-pyrimidin-2-one
CID 117211415
5-(3-aminopropylamino)-6-propan-2-yl-1H-pyrimidin-2-one
CID 117211383
N'-[2-(3-chlorophenyl)-4-ethylpyrimidin-5-yl]ethane-1,2-diamine
CID 117212076
N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224110
5-(2-aminoethylamino)-6-methyl-1H-pyrimidin-2-one
CID 117211408
2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one
CID 59705278
5,6-bis(3-chlorophenyl)-1,4-dihydropyrazine-2,3-dione
CID 132588453
2-[2-(3-chlorophenyl)-1H-imidazol-5-yl]ethanamine
CID 14827778

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one (CID 117211126) is 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one is NCCCNc1cnc(=O)[nH]c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one?
The InChIKey is JVIUAAUHPJFSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-10-4-1-3-9(7-10)12-11(16-6-2-5-15)8-17-13(19)18-12/h1,3-4,7-8,16H,2,5-6,15H2,(H,17,18,19).
What are the key properties of 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one?
5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one has a molecular weight of 278.74 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylamino)-6-(3-chlorophenyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 117211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).