benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C22H18FN3O4 — CID 7818061

IUPACbenzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)c2c([nH]c(=O)[nH]c2=O)N1
InChIInChI=1S/C22H18FN3O4/c1-12-16(21(28)30-11-13-6-3-2-4-7-13)17(14-8-5-9-15(23)10-14)18-19(24-12)25-22(29)26-20(18)27/h2-10,17H,11H2,1H3,(H3,24,25,26,27,29)/t17-/m1/s1
InChIKeyRITXCWTVWNMNFE-QGZVFWFLSA-N
MW407.40 g/mol
LogP2.78
Rot. Bonds4

About benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7818061) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID7818061
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namebenzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)c2c([nH]c(=O)[nH]c2=O)N1
InChIInChI=1S/C22H18FN3O4/c1-12-16(21(28)30-11-13-6-3-2-4-7-13)17(14-8-5-9-15(23)10-14)18-19(24-12)25-22(29)26-20(18)27/h2-10,17H,11H2,1H3,(H3,24,25,26,27,29)/t17-/m1/s1
InChIKeyRITXCWTVWNMNFE-QGZVFWFLSA-N
XLogP2.78
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S)-7-methyl-2,4-dioxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1189318
methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 14937706
prop-2-enyl (5S)-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7125694
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 21035098
ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135720845
methyl 5-(2-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4549475
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
prop-2-enyl 7-methyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 3464116
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 7818061) is benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)c2c([nH]c(=O)[nH]c2=O)N1.
What is the InChIKey of benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RITXCWTVWNMNFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-12-16(21(28)30-11-13-6-3-2-4-7-13)17(14-8-5-9-15(23)10-14)18-19(24-12)25-22(29)26-20(18)27/h2-10,17H,11H2,1H3,(H3,24,25,26,27,29)/t17-/m1/s1.
What are the key properties of benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7818061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).