4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one

C14H15BrN4O — CID 136979258

IUPAC4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNc1ccc(CN(c2nc[nH]c(=O)c2Br)C2CC2)cc1
InChIInChI=1S/C14H15BrN4O/c15-12-13(17-8-18-14(12)20)19(11-5-6-11)7-9-1-3-10(16)4-2-9/h1-4,8,11H,5-7,16H2,(H,17,18,20)
InChIKeyFRPPGDIZXGDAGB-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.28
Rot. Bonds4

About 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one

4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979258) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136979258
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNc1ccc(CN(c2nc[nH]c(=O)c2Br)C2CC2)cc1
InChIInChI=1S/C14H15BrN4O/c15-12-13(17-8-18-14(12)20)19(11-5-6-11)7-9-1-3-10(16)4-2-9/h1-4,8,11H,5-7,16H2,(H,17,18,20)
InChIKeyFRPPGDIZXGDAGB-UHFFFAOYSA-N
XLogP2.28
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136978631
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-cyclopentylamino]acetamide
CID 136971088
N-[(4-aminophenyl)methyl]-N-cyclopropyl-7H-purin-6-amine
CID 60876484
4-[benzyl(cyclopropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970813
4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972588
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970837
N-[(4-aminophenyl)methyl]-3-bromo-5-chloro-N-cyclopropylpyridin-2-amine
CID 114836415
4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136977712
N-[(4-aminophenyl)methyl]-N-cyclopropyl-5-fluoropyrimidin-2-amine
CID 104606437
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
2-[(4-aminophenyl)methyl-cyclopropylamino]pyridine-3-carbonitrile
CID 60876489

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one (CID 136979258) is 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one is Nc1ccc(CN(c2nc[nH]c(=O)c2Br)C2CC2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is FRPPGDIZXGDAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c15-12-13(17-8-18-14(12)20)19(11-5-6-11)7-9-1-3-10(16)4-2-9/h1-4,8,11H,5-7,16H2,(H,17,18,20).
What are the key properties of 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 335.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).