ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C17H17FN4O2S — CID 23848744

IUPACethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-3-24-16(23)11-8(2)20-15-13(14(19)21-17(25)22-15)12(11)9-4-6-10(18)7-5-9/h4-7,12H,3H2,1-2H3,(H4,19,20,21,22,25)
InChIKeyMNNJRLOHLDUFBN-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.25
Rot. Bonds3

About ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23848744) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23848744
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Nameethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-3-24-16(23)11-8(2)20-15-13(14(19)21-17(25)22-15)12(11)9-4-6-10(18)7-5-9/h4-7,12H,3H2,1-2H3,(H4,19,20,21,22,25)
InChIKeyMNNJRLOHLDUFBN-UHFFFAOYSA-N
XLogP3.25
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23848744) is ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MNNJRLOHLDUFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-3-24-16(23)11-8(2)20-15-13(14(19)21-17(25)22-15)12(11)9-4-6-10(18)7-5-9/h4-7,12H,3H2,1-2H3,(H4,19,20,21,22,25).
What are the key properties of ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23848744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).