2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

C17H16BrN5 — CID 112893787

IUPAC2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(NCc3ccncc3)n2)c(Br)c1
InChIInChI=1S/C17H16BrN5/c1-12-2-3-15(14(18)10-12)22-17-20-9-6-16(23-17)21-11-13-4-7-19-8-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyNDEJDTAVQCUGOV-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.30
Rot. Bonds5

About 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893787) has the molecular formula C17H16BrN5 and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893787
Molecular FormulaC17H16BrN5
Molecular Weight370.25 g/mol
Exact Mass369.06
IUPAC Name2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(NCc3ccncc3)n2)c(Br)c1
InChIInChI=1S/C17H16BrN5/c1-12-2-3-15(14(18)10-12)22-17-20-9-6-16(23-17)21-11-13-4-7-19-8-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyNDEJDTAVQCUGOV-UHFFFAOYSA-N
XLogP4.30
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
2-N-(3-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893750
2-N-(4-bromo-2-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890373
2-N-(5-chloro-2-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893742
2-N-(2,4-dimethylphenyl)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892431
4-N-benzyl-2-N-(2-bromophenyl)pyrimidine-2,4-diamine
CID 112889532
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893746
4-N-benzyl-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112889503
2-N-(2,4-dimethoxyphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890347
2-N-(2-bromophenyl)-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891979
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919930
4-N-(4-bromo-3-methylphenyl)-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890498

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (CID 112893787) is 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nccc(NCc3ccncc3)n2)c(Br)c1.
What is the InChIKey of 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is NDEJDTAVQCUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5/c1-12-2-3-15(14(18)10-12)22-17-20-9-6-16(23-17)21-11-13-4-7-19-8-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 370.25 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).