4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide

C19H18BrN5O2 — CID 142898924

IUPAC4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C19H18BrN5O2/c1-21-18(26)12-3-5-14(6-4-12)24-19-22-11-16(20)17(25-19)23-13-7-9-15(27-2)10-8-13/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyRUQJNXHPHMMBSC-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.09
Rot. Bonds6

About 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 142898924) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID142898924
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC Name4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C19H18BrN5O2/c1-21-18(26)12-3-5-14(6-4-12)24-19-22-11-16(20)17(25-19)23-13-7-9-15(27-2)10-8-13/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyRUQJNXHPHMMBSC-UHFFFAOYSA-N
XLogP4.09
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 143285064
5-bromo-2-N-(4-imidazol-1-ylphenyl)-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 142898991
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 10411813
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide
CID 91381662
2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
CID 162649997
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
5-bromo-N-(3,5-dimethoxyphenyl)-4-hydrazinylpyrimidin-2-amine
CID 59353304
4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methylbenzamide
CID 44624093
5-bromo-4-N-(2,4-dimethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763611
5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186486
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 142898924) is 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is RUQJNXHPHMMBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-21-18(26)12-3-5-14(6-4-12)24-19-22-11-16(20)17(25-19)23-13-7-9-15(27-2)10-8-13/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 428.29 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 142898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).