5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one

C12H12BrFN4O — CID 138701139

IUPAC5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one
SMILESCc1[nH]c(=O)nc(NCc2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C12H12BrFN4O/c1-6-10(15)11(18-12(19)17-6)16-5-7-2-3-8(13)9(14)4-7/h2-4H,5,15H2,1H3,(H2,16,17,18,19)
InChIKeyJLYDBNUXDWMDEG-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.17
Rot. Bonds3

About 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one

5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one (PubChem CID 138701139) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one
PubChem CID138701139
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one
SMILESCc1[nH]c(=O)nc(NCc2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C12H12BrFN4O/c1-6-10(15)11(18-12(19)17-6)16-5-7-2-3-8(13)9(14)4-7/h2-4H,5,15H2,1H3,(H2,16,17,18,19)
InChIKeyJLYDBNUXDWMDEG-UHFFFAOYSA-N
XLogP2.17
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5H-Imidazo(2,1-i)purin-5-one, 2-(4-bromophenyl)-1,4,7,8-tetrahydro-4-propyl-
CID 135409562
1-[(4-Bromo-2-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 66765594
2-(4-Bromo-2-fluorophenyl)-1,4,5,6-tetrahydropyrimidine
CID 71005632
2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
CID 91077301
4-[(4-bromo-2-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one
CID 132076924
2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 135839099
4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one
CID 138701163
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
CID 168958192
3-[(4-Bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
CID 168958222
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea
CID 168958300
2-(4-bromophenyl)-8-ethyl-4-propyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 135572280
5-(4-bromo-2-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 79510677

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one (CID 138701139) is 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one is Cc1[nH]c(=O)nc(NCc2ccc(Br)c(F)c2)c1N.
What is the InChIKey of 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is JLYDBNUXDWMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c1-6-10(15)11(18-12(19)17-6)16-5-7-2-3-8(13)9(14)4-7/h2-4H,5,15H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one?
5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 327.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 138701139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).