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

C26H26FN3O4S — CID 135755848

IUPACpropan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c21
InChIInChI=1S/C26H26FN3O4S/c1-14(2)34-25(32)20-15(3)28-23-22(21(20)17-10-6-8-12-19(17)33-4)24(31)30-26(29-23)35-13-16-9-5-7-11-18(16)27/h5-12,14,21H,13H2,1-4H3,(H2,28,29,30,31)
InChIKeyNOCFRPCXCDXRRF-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.99
Rot. Bonds7

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

propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135755848) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135755848
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Namepropan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c21
InChIInChI=1S/C26H26FN3O4S/c1-14(2)34-25(32)20-15(3)28-23-22(21(20)17-10-6-8-12-19(17)33-4)24(31)30-26(29-23)35-13-16-9-5-7-11-18(16)27/h5-12,14,21H,13H2,1-4H3,(H2,28,29,30,31)
InChIKeyNOCFRPCXCDXRRF-UHFFFAOYSA-N
XLogP4.99
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460888
propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510212
propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135498220
ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135723422
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135495420
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473802
methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816886
(5S)-5-(2,3-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880485
propan-2-yl 2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135488636
propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135449758
propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135957835
propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135505889

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135755848) is propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COc1ccccc1C1C(C(=O)OC(C)C)=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c21.
What is the InChIKey of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NOCFRPCXCDXRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-14(2)34-25(32)20-15(3)28-23-22(21(20)17-10-6-8-12-19(17)33-4)24(31)30-26(29-23)35-13-16-9-5-7-11-18(16)27/h5-12,14,21H,13H2,1-4H3,(H2,28,29,30,31).
What are the key properties of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135755848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).