methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C19H16Cl2FN3O2 — CID 163628177

IUPACmethyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ncccc2Cl)=NC1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H16Cl2FN3O2/c1-10-16(19(26)27-2)15(8-11-5-6-12(22)9-14(11)21)25-18(24-10)17-13(20)4-3-7-23-17/h3-7,9,15H,8H2,1-2H3,(H,24,25)
InChIKeyHTTPSBFFWWWMAB-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.94
Rot. Bonds4

About methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 163628177) has the molecular formula C19H16Cl2FN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID163628177
Molecular FormulaC19H16Cl2FN3O2
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Namemethyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ncccc2Cl)=NC1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H16Cl2FN3O2/c1-10-16(19(26)27-2)15(8-11-5-6-12(22)9-14(11)21)25-18(24-10)17-13(20)4-3-7-23-17/h3-7,9,15H,8H2,1-2H3,(H,24,25)
InChIKeyHTTPSBFFWWWMAB-UHFFFAOYSA-N
XLogP3.94
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate 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

methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 20626213
ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
CID 159801326
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
methyl 2-[4-(4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]acetate
CID 71195522
methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084953
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
CID 118287392
1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
CID 20626175
methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 71494454
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
1-[4-(4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone
CID 71022665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 163628177) is methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(c2ncccc2Cl)=NC1Cc1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HTTPSBFFWWWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O2/c1-10-16(19(26)27-2)15(8-11-5-6-12(22)9-14(11)21)25-18(24-10)17-13(20)4-3-7-23-17/h3-7,9,15H,8H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 408.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 163628177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).