methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20Cl2N2O4S — CID 51563547

IUPACmethyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O4S/c1-11-18(20(26)28-3)19(25-21(30)24-11)13-8-16(27-2)17(9-15(13)23)29-10-12-6-4-5-7-14(12)22/h4-9,19H,10H2,1-3H3,(H2,24,25,30)/t19-/m0/s1
InChIKeyORCJQWSYGAREJE-IBGZPJMESA-N
MW467.37 g/mol
LogP4.55
Rot. Bonds6

About methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51563547) has the molecular formula C21H20Cl2N2O4S and a molecular weight of 467.37 g/mol. Its IUPAC name is methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51563547
Molecular FormulaC21H20Cl2N2O4S
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Namemethyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O4S/c1-11-18(20(26)28-3)19(25-21(30)24-11)13-8-16(27-2)17(9-15(13)23)29-10-12-6-4-5-7-14(12)22/h4-9,19H,10H2,1-3H3,(H2,24,25,30)/t19-/m0/s1
InChIKeyORCJQWSYGAREJE-IBGZPJMESA-N
XLogP4.55
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-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

ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366188
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 13242161
methyl (4S)-4-(4-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 838219
(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 94854806
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
methyl (4R)-4-(3-bromo-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1296883
methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
CID 51558480
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51563547) is methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl.
What is the InChIKey of methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ORCJQWSYGAREJE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O4S/c1-11-18(20(26)28-3)19(25-21(30)24-11)13-8-16(27-2)17(9-15(13)23)29-10-12-6-4-5-7-14(12)22/h4-9,19H,10H2,1-3H3,(H2,24,25,30)/t19-/m0/s1.
What are the key properties of methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 467.37 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51563547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).