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

C16H15FN4O2S — CID 23823318

IUPACmethyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccccc1F
InChIInChI=1S/C16H15FN4O2S/c1-7-10(15(22)23-2)11(8-5-3-4-6-9(8)17)12-13(18)20-16(24)21-14(12)19-7/h3-6,11H,1-2H3,(H4,18,19,20,21,24)
InChIKeyIZJWHMQDYRYIRZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.86
Rot. Bonds2

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

methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23823318) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23823318
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Namemethyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccccc1F
InChIInChI=1S/C16H15FN4O2S/c1-7-10(15(22)23-2)11(8-5-3-4-6-9(8)17)12-13(18)20-16(24)21-14(12)19-7/h3-6,11H,1-2H3,(H4,18,19,20,21,24)
InChIKeyIZJWHMQDYRYIRZ-UHFFFAOYSA-N
XLogP2.86
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.86
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 methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23823318) is methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccccc1F.
What is the InChIKey of methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IZJWHMQDYRYIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-7-10(15(22)23-2)11(8-5-3-4-6-9(8)17)12-13(18)20-16(24)21-14(12)19-7/h3-6,11H,1-2H3,(H4,18,19,20,21,24).
What are the key properties of methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23823318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).