4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C15H13Cl2N3O3S — CID 141044428

IUPAC4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1nc2c(c(Oc3ccc(Cl)cc3Cl)n1)CN(C(=O)O)CC2
InChIInChI=1S/C15H13Cl2N3O3S/c1-24-14-18-11-4-5-20(15(21)22)7-9(11)13(19-14)23-12-3-2-8(16)6-10(12)17/h2-3,6H,4-5,7H2,1H3,(H,21,22)
InChIKeyFJAMEJAHDWIDHW-UHFFFAOYSA-N
MW386.26 g/mol
LogP4.33
Rot. Bonds3

About 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 141044428) has the molecular formula C15H13Cl2N3O3S and a molecular weight of 386.26 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
PubChem CID141044428
Molecular FormulaC15H13Cl2N3O3S
Molecular Weight386.26 g/mol
Exact Mass385.01
IUPAC Name4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1nc2c(c(Oc3ccc(Cl)cc3Cl)n1)CN(C(=O)O)CC2
InChIInChI=1S/C15H13Cl2N3O3S/c1-24-14-18-11-4-5-20(15(21)22)7-9(11)13(19-14)23-12-3-2-8(16)6-10(12)17/h2-3,6H,4-5,7H2,1H3,(H,21,22)
InChIKeyFJAMEJAHDWIDHW-UHFFFAOYSA-N
XLogP4.33
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 141044428) is 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is CSc1nc2c(c(Oc3ccc(Cl)cc3Cl)n1)CN(C(=O)O)CC2.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FJAMEJAHDWIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3S/c1-24-14-18-11-4-5-20(15(21)22)7-9(11)13(19-14)23-12-3-2-8(16)6-10(12)17/h2-3,6H,4-5,7H2,1H3,(H,21,22).
What are the key properties of 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 386.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 141044428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).