methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate

C17H13Cl2FN4O2S — CID 156505140

IUPACmethyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C17H13Cl2FN4O2S/c1-26-13(25)6-7-27-12-5-4-11-16(24-12)17(22-8-21-11)23-10-3-2-9(18)14(19)15(10)20/h2-5,8H,6-7H2,1H3,(H,21,22,23)
InChIKeyWYYRYWDUKXERHA-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.87
Rot. Bonds6

About methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate

methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate (PubChem CID 156505140) has the molecular formula C17H13Cl2FN4O2S and a molecular weight of 427.29 g/mol. Its IUPAC name is methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate
PubChem CID156505140
Molecular FormulaC17H13Cl2FN4O2S
Molecular Weight427.29 g/mol
Exact Mass426.01
IUPAC Namemethyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C17H13Cl2FN4O2S/c1-26-13(25)6-7-27-12-5-4-11-16(24-12)17(22-8-21-11)23-10-3-2-9(18)14(19)15(10)20/h2-5,8H,6-7H2,1H3,(H,21,22,23)
InChIKeyWYYRYWDUKXERHA-UHFFFAOYSA-N
XLogP4.87
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate 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

1-(3-Chloro-4-fluorophenyl)-3-(6-methyl-3-phenylsulfanylpyrido[2,3-b]pyrazin-7-yl)urea
CID 137644637
tert-butyl (3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate
CID 156504862
Tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylate
CID 156504863
2-Tert-butyl-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidine-1-carboxylic acid
CID 156505070
N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine
CID 156505157
1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 156505233
1-[3-[4-(3,4-Dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 156505234
N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]sulfanylpyrido[3,2-d]pyrimidin-4-amine
CID 156505235
N-(3,4-dichloro-2-fluorophenyl)-6-pyrrolidin-3-ylsulfanylpyrido[3,2-d]pyrimidin-4-amine
CID 156505237
N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide
CID 156532416
4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 156797282
Sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate
CID 156505057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate (CID 156505140) is methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate is COC(=O)CCSc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1.
What is the InChIKey of methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate?
The InChIKey is WYYRYWDUKXERHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O2S/c1-26-13(25)6-7-27-12-5-4-11-16(24-12)17(22-8-21-11)23-10-3-2-9(18)14(19)15(10)20/h2-5,8H,6-7H2,1H3,(H,21,22,23).
What are the key properties of methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate?
methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate has a molecular weight of 427.29 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate is sourced from PubChem (CID 156505140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).