N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide

C19H18BrClN4O2 — CID 171835037

IUPACN-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2cccc(C)c2)ncc1C(=O)NC1=C(Br)CCC=C1Cl
InChIInChI=1S/C19H18BrClN4O2/c1-11-5-3-6-12(9-11)23-19-22-10-13(18(25-19)27-2)17(26)24-16-14(20)7-4-8-15(16)21/h3,5-6,8-10H,4,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyAYSOJLOKUJMUGO-UHFFFAOYSA-N
MW449.74 g/mol
LogP4.79
Rot. Bonds5

About N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide

N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 171835037) has the molecular formula C19H18BrClN4O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID171835037
Molecular FormulaC19H18BrClN4O2
Molecular Weight449.74 g/mol
Exact Mass448.03
IUPAC NameN-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1nc(Nc2cccc(C)c2)ncc1C(=O)NC1=C(Br)CCC=C1Cl
InChIInChI=1S/C19H18BrClN4O2/c1-11-5-3-6-12(9-11)23-19-22-10-13(18(25-19)27-2)17(26)24-16-14(20)7-4-8-15(16)21/h3,5-6,8-10H,4,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyAYSOJLOKUJMUGO-UHFFFAOYSA-N
XLogP4.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 171834950
N-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
N-(2,6-dichlorophenyl)-4-methoxy-2-methylpyrimidine-5-carboxamide
CID 171834940
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
N-(2-bromo-4-methylphenyl)-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109313868
N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834953
2-(3-bromoanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265544
N-(3-bromophenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265641
2-[5-bromo-2-(3-methoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
CID 162649997
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide (CID 171835037) is N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide is COc1nc(Nc2cccc(C)c2)ncc1C(=O)NC1=C(Br)CCC=C1Cl.
What is the InChIKey of N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is AYSOJLOKUJMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2/c1-11-5-3-6-12(9-11)23-19-22-10-13(18(25-19)27-2)17(26)24-16-14(20)7-4-8-15(16)21/h3,5-6,8-10H,4,7H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide?
N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 449.74 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chlorocyclohexa-1,5-dien-1-yl)-4-methoxy-2-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 171835037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).