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

C18H19FN4O2S — CID 23857043

IUPACpropan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)c2c(nc(=S)[nH]c2N)N1
InChIInChI=1S/C18H19FN4O2S/c1-8(2)25-17(24)12-9(3)21-16-14(15(20)22-18(26)23-16)13(12)10-4-6-11(19)7-5-10/h4-8,13H,1-3H3,(H4,20,21,22,23,26)
InChIKeyPCOZMQQZQZSBHY-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.64
Rot. Bonds3

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

propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23857043) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23857043
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Namepropan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)c2c(nc(=S)[nH]c2N)N1
InChIInChI=1S/C18H19FN4O2S/c1-8(2)25-17(24)12-9(3)21-16-14(15(20)22-18(26)23-16)13(12)10-4-6-11(19)7-5-10/h4-8,13H,1-3H3,(H4,20,21,22,23,26)
InChIKeyPCOZMQQZQZSBHY-UHFFFAOYSA-N
XLogP3.64
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.64
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 propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23857043) is propan-2-yl 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 propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)c2c(nc(=S)[nH]c2N)N1.
What is the InChIKey of propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PCOZMQQZQZSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-8(2)25-17(24)12-9(3)21-16-14(15(20)22-18(26)23-16)13(12)10-4-6-11(19)7-5-10/h4-8,13H,1-3H3,(H4,20,21,22,23,26).
What are the key properties of propan-2-yl 4-amino-5-(4-fluorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 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 374.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 23857043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).