methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride

C19H18BrCl2N3O2 — CID 139085395

IUPACmethyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride
SMILESCOC(=O)C1=C(C)NC(Nc2ccc(Br)cc2)=[NH+][C@@H]1c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C19H17BrClN3O2.ClH/c1-11-16(18(25)26-2)17(12-3-7-14(21)8-4-12)24-19(22-11)23-15-9-5-13(20)6-10-15;/h3-10,17H,1-2H3,(H2,22,23,24);1H/t17-;/m1./s1
InChIKeyRPWCDNTUQFKQTA-UNTBIKODSA-N
MW471.18 g/mol
LogP-0.25
Rot. Bonds3

About methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride

methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride (PubChem CID 139085395) has the molecular formula C19H18BrCl2N3O2 and a molecular weight of 471.18 g/mol. Its IUPAC name is methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride.

Molecular Properties

Compound Namemethyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride
PubChem CID139085395
Molecular FormulaC19H18BrCl2N3O2
Molecular Weight471.18 g/mol
Exact Mass469.00
IUPAC Namemethyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride
SMILESCOC(=O)C1=C(C)NC(Nc2ccc(Br)cc2)=[NH+][C@@H]1c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C19H17BrClN3O2.ClH/c1-11-16(18(25)26-2)17(12-3-7-14(21)8-4-12)24-19(22-11)23-15-9-5-13(20)6-10-15;/h3-10,17H,1-2H3,(H2,22,23,24);1H/t17-;/m1./s1
InChIKeyRPWCDNTUQFKQTA-UNTBIKODSA-N
XLogP-0.25
TPSA64.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2861522
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
(7R)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712923
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
CID 46830741
(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824352
6-(4-bromophenyl)-N-(4-chlorophenyl)-3-methoxy-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 132561965
methyl 2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridin-3-ide-5-carboxylate;yttrium
CID 59920112
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
dimethyl 4-[3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296596
[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 25425963
ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 171053468

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride?
The IUPAC name of methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride (CID 139085395) is methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride.
What is the SMILES notation for methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride?
The canonical SMILES for methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride is COC(=O)C1=C(C)NC(Nc2ccc(Br)cc2)=[NH+][C@@H]1c1ccc(Cl)cc1.[Cl-].
What is the InChIKey of methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride?
The InChIKey is RPWCDNTUQFKQTA-UNTBIKODSA-N. The full InChI is InChI=1S/C19H17BrClN3O2.ClH/c1-11-16(18(25)26-2)17(12-3-7-14(21)8-4-12)24-19(22-11)23-15-9-5-13(20)6-10-15;/h3-10,17H,1-2H3,(H2,22,23,24);1H/t17-;/m1./s1.
What are the key properties of methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride?
methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride has a molecular weight of 471.18 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride is sourced from PubChem (CID 139085395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).