4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine

C17H21BrN4 — CID 112885012

IUPAC4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1Br
InChIInChI=1S/C17H21BrN4/c1-12-7-8-14(11-15(12)18)20-16-9-10-19-17(22-16)21-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H2,19,20,21,22)
InChIKeyDXZXJCVTJAGZBO-UHFFFAOYSA-N
MW361.29 g/mol
LogP5.04
Rot. Bonds4

About 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine

4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine (PubChem CID 112885012) has the molecular formula C17H21BrN4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine
PubChem CID112885012
Molecular FormulaC17H21BrN4
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1Br
InChIInChI=1S/C17H21BrN4/c1-12-7-8-14(11-15(12)18)20-16-9-10-19-17(22-16)21-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H2,19,20,21,22)
InChIKeyDXZXJCVTJAGZBO-UHFFFAOYSA-N
XLogP5.04
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.29
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-cycloheptyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112899999
2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
CID 112903672
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887204
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975
2-N,4-N-dicyclopentylpyrimidine-2,4-diamine
CID 112884114
2-N-cyclopentyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112884414
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
4-N-(3-bromo-4-methylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892590
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine (CID 112885012) is 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine is Cc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1Br.
What is the InChIKey of 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine?
The InChIKey is DXZXJCVTJAGZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4/c1-12-7-8-14(11-15(12)18)20-16-9-10-19-17(22-16)21-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine?
4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine has a molecular weight of 361.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine is sourced from PubChem (CID 112885012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).