4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

C21H17Cl2N3O5S — CID 174146245

IUPAC4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)O)cc(Cl)c1OC(=O)C=Cc1ccnc(Cl)c1
InChIInChI=1S/C21H17Cl2N3O5S/c1-10-17(20(28)29)18(26-21(32)25-10)12-8-13(22)19(14(9-12)30-2)31-16(27)4-3-11-5-6-24-15(23)7-11/h3-9,18H,1-2H3,(H,28,29)(H2,25,26,32)
InChIKeyTVRKBSLEBWGEMR-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.89
Rot. Bonds6

About 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 174146245) has the molecular formula C21H17Cl2N3O5S and a molecular weight of 494.36 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID174146245
Molecular FormulaC21H17Cl2N3O5S
Molecular Weight494.36 g/mol
Exact Mass493.03
IUPAC Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)O)cc(Cl)c1OC(=O)C=Cc1ccnc(Cl)c1
InChIInChI=1S/C21H17Cl2N3O5S/c1-10-17(20(28)29)18(26-21(32)25-10)12-8-13(22)19(14(9-12)30-2)31-16(27)4-3-11-5-6-24-15(23)7-11/h3-9,18H,1-2H3,(H,28,29)(H2,25,26,32)
InChIKeyTVRKBSLEBWGEMR-UHFFFAOYSA-N
XLogP3.89
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-5-methoxy-4-(3-pyridin-4-ylprop-2-enoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 174146247
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 174146239
ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 164827677
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 164827691
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529584
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42914707
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate
CID 10115180
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 2959723
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (CID 174146245) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is COc1cc(C2NC(=S)NC(C)=C2C(=O)O)cc(Cl)c1OC(=O)C=Cc1ccnc(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is TVRKBSLEBWGEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5S/c1-10-17(20(28)29)18(26-21(32)25-10)12-8-13(22)19(14(9-12)30-2)31-16(27)4-3-11-5-6-24-15(23)7-11/h3-9,18H,1-2H3,(H,28,29)(H2,25,26,32).
What are the key properties of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 494.36 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174146245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).