2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid

C14H14BrN3O2 — CID 107553781

IUPAC2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N(C)Cc2ccccc2Br)n1
InChIInChI=1S/C14H14BrN3O2/c1-9-7-12(13(19)20)17-14(16-9)18(2)8-10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyBHFVGYPMPPLPAY-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid

2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107553781) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
PubChem CID107553781
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N(C)Cc2ccccc2Br)n1
InChIInChI=1S/C14H14BrN3O2/c1-9-7-12(13(19)20)17-14(16-9)18(2)8-10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyBHFVGYPMPPLPAY-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid
CID 115123702
4-(aminomethyl)-N-[(2-bromophenyl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541717
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553737
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322452
2-[benzyl(methyl)amino]-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319475
N-benzyl-N,4,6-trimethylpyrimidin-2-amine
CID 734467
6-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 61420530
4-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81232826
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109328238
6-methyl-2-[methyl(pentan-3-yl)amino]pyrimidine-4-carboxylic acid
CID 107553644
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
N-[(2-bromophenyl)methyl]-2-hydrazinyl-N,6-dimethylpyrimidin-4-amine
CID 80896379

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid (CID 107553781) is 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N(C)Cc2ccccc2Br)n1.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is BHFVGYPMPPLPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9-7-12(13(19)20)17-14(16-9)18(2)8-10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid?
2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).