4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one

C11H11ClN4O — CID 136979125

IUPAC4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNc1ccc(CNc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C11H11ClN4O/c12-9-10(15-6-16-11(9)17)14-5-7-1-3-8(13)4-2-7/h1-4,6H,5,13H2,(H2,14,15,16,17)
InChIKeyXVPCFYJTBXDMIY-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.62
Rot. Bonds3

About 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one

4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136979125) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136979125
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNc1ccc(CNc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C11H11ClN4O/c12-9-10(15-6-16-11(9)17)14-5-7-1-3-8(13)4-2-7/h1-4,6H,5,13H2,(H2,14,15,16,17)
InChIKeyXVPCFYJTBXDMIY-UHFFFAOYSA-N
XLogP1.62
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136973831
5-amino-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 135575672
5-amino-4-[(4-hydroxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 137016701
5-chloro-4-[(3-methyl-2-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136975684
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
5-chloro-4-[(5-methylthiophen-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975243
5-amino-4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135568300
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
4-[(3-amino-2,2-dimethylpropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008656
4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136976452
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136989314

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one (CID 136979125) is 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one is Nc1ccc(CNc2nc[nH]c(=O)c2Cl)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is XVPCFYJTBXDMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-9-10(15-6-16-11(9)17)14-5-7-1-3-8(13)4-2-7/h1-4,6H,5,13H2,(H2,14,15,16,17).
What are the key properties of 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one?
4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 250.69 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136979125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).