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

C21H18ClN3O5S — CID 174146247

IUPAC4-[3-chloro-5-methoxy-4-(3-pyridin-4-ylprop-2-enoyloxy)phenyl]-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=Cc1ccncc1
InChIInChI=1S/C21H18ClN3O5S/c1-11-17(20(27)28)18(25-21(31)24-11)13-9-14(22)19(15(10-13)29-2)30-16(26)4-3-12-5-7-23-8-6-12/h3-10,18H,1-2H3,(H,27,28)(H2,24,25,31)
InChIKeyWFWJLMQNKWYCRE-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.24
Rot. Bonds6

About 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

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 (PubChem CID 174146247) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-chloro-5-methoxy-4-(3-pyridin-4-ylprop-2-enoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID174146247
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name4-[3-chloro-5-methoxy-4-(3-pyridin-4-ylprop-2-enoyloxy)phenyl]-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=Cc1ccncc1
InChIInChI=1S/C21H18ClN3O5S/c1-11-17(20(27)28)18(25-21(31)24-11)13-9-14(22)19(15(10-13)29-2)30-16(26)4-3-12-5-7-23-8-6-12/h3-10,18H,1-2H3,(H,27,28)(H2,24,25,31)
InChIKeyWFWJLMQNKWYCRE-UHFFFAOYSA-N
XLogP3.24
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2NC(=S)NC(C)=C2C(=O)O)cc(Cl)c1OC(=O)C=Cc1ccncc1.
What is the InChIKey of 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?
The InChIKey is WFWJLMQNKWYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-11-17(20(27)28)18(25-21(31)24-11)13-9-14(22)19(15(10-13)29-2)30-16(26)4-3-12-5-7-23-8-6-12/h3-10,18H,1-2H3,(H,27,28)(H2,24,25,31).
What are the key properties of 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?
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 has a molecular weight of 459.91 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174146247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).