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

C22H19FN4O2S — CID 23823841

IUPACbenzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2F)c2c(nc(=S)[nH]c2N)N1
InChIInChI=1S/C22H19FN4O2S/c1-12-16(21(28)29-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)23)18-19(24)26-22(30)27-20(18)25-12/h2-10,17H,11H2,1H3,(H4,24,25,26,27,30)
InChIKeyKJXKUKIZNDHCMH-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.44
Rot. Bonds4

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

benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23823841) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23823841
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Namebenzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2F)c2c(nc(=S)[nH]c2N)N1
InChIInChI=1S/C22H19FN4O2S/c1-12-16(21(28)29-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)23)18-19(24)26-22(30)27-20(18)25-12/h2-10,17H,11H2,1H3,(H4,24,25,26,27,30)
InChIKeyKJXKUKIZNDHCMH-UHFFFAOYSA-N
XLogP4.44
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.44
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 benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23823841) is benzyl 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 benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2F)c2c(nc(=S)[nH]c2N)N1.
What is the InChIKey of benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KJXKUKIZNDHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-12-16(21(28)29-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)23)18-19(24)26-22(30)27-20(18)25-12/h2-10,17H,11H2,1H3,(H4,24,25,26,27,30).
What are the key properties of benzyl 4-amino-5-(2-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
benzyl 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 422.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 23823841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).