5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine

C19H20BrN5O2S — CID 143861926

IUPAC5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(Br)c(Nc3ccccc3NSC)n2)cc1OC
InChIInChI=1S/C19H20BrN5O2S/c1-26-16-9-8-12(10-17(16)27-2)22-19-21-11-13(20)18(24-19)23-14-6-4-5-7-15(14)25-28-3/h4-11,25H,1-3H3,(H2,21,22,23,24)
InChIKeyHAELDILUMGBQEU-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.43
Rot. Bonds8

About 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 143861926) has the molecular formula C19H20BrN5O2S and a molecular weight of 462.37 g/mol. Its IUPAC name is 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID143861926
Molecular FormulaC19H20BrN5O2S
Molecular Weight462.37 g/mol
Exact Mass461.05
IUPAC Name5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(Br)c(Nc3ccccc3NSC)n2)cc1OC
InChIInChI=1S/C19H20BrN5O2S/c1-26-16-9-8-12(10-17(16)27-2)22-19-21-11-13(20)18(24-19)23-14-6-4-5-7-15(14)25-28-3/h4-11,25H,1-3H3,(H2,21,22,23,24)
InChIKeyHAELDILUMGBQEU-UHFFFAOYSA-N
XLogP5.43
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861921
2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
CID 156831634
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22060571
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
2-N,3-N-bis(3,4-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70165713
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
2-N-(3-bromophenyl)-4-N-(4-ethoxy-3-methoxyphenyl)pyrimidine-2,4,5-triamine
CID 70991175
N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
CID 139503817
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
5-bromo-4-N-(2,4-dimethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763611
5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine (CID 143861926) is 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(Br)c(Nc3ccccc3NSC)n2)cc1OC.
What is the InChIKey of 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HAELDILUMGBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c1-26-16-9-8-12(10-17(16)27-2)22-19-21-11-13(20)18(24-19)23-14-6-4-5-7-15(14)25-28-3/h4-11,25H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 462.37 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143861926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).