4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one

C14H17BrN4O — CID 136979290

IUPAC4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCCCN(Cc1ccccc1N)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C14H17BrN4O/c1-2-7-19(8-10-5-3-4-6-11(10)16)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20)
InChIKeyBKFROLPVKHZZPI-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.53
Rot. Bonds5

About 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one

4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979290) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136979290
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCCCN(Cc1ccccc1N)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C14H17BrN4O/c1-2-7-19(8-10-5-3-4-6-11(10)16)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20)
InChIKeyBKFROLPVKHZZPI-UHFFFAOYSA-N
XLogP2.53
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-aminophenyl)methyl]-3-bromo-4-methyl-N-propylpyridin-2-amine
CID 106876283
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
5-bromo-4-[2-(methylamino)ethyl-propylamino]-1H-pyrimidin-6-one
CID 137008107
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
N-[(2-aminophenyl)methyl]-3-methyl-N-propylpyrazin-2-amine
CID 83062625
5-amino-4-[ethyl(propyl)amino]-1H-pyrimidin-6-one
CID 137009081
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970837
4-[(2-aminophenyl)methyl-propylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136979289
4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
CID 137007634
4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136977712

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one (CID 136979290) is 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one is CCCN(Cc1ccccc1N)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is BKFROLPVKHZZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-2-7-19(8-10-5-3-4-6-11(10)16)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20).
What are the key properties of 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 337.22 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).