3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide

C19H24FN4O3S+ — CID 90731648

IUPAC3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide
SMILESNC(=O)[N+]1(C2CCCCC2)C(=O)c2cc(F)cnc2N(C2CCSCC2)C1=O
InChIInChI=1S/C19H23FN4O3S/c20-12-10-15-16(22-11-12)23(13-6-8-28-9-7-13)19(27)24(17(15)25,18(21)26)14-4-2-1-3-5-14/h10-11,13-14H,1-9H2,(H-,21,26)/p+1
InChIKeyPNJBKFPGZOWFIJ-UHFFFAOYSA-O
MW407.49 g/mol
LogP3.42
Rot. Bonds2

About 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide

3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide (PubChem CID 90731648) has the molecular formula C19H24FN4O3S+ and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide
PubChem CID90731648
Molecular FormulaC19H24FN4O3S+
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide
SMILESNC(=O)[N+]1(C2CCCCC2)C(=O)c2cc(F)cnc2N(C2CCSCC2)C1=O
InChIInChI=1S/C19H23FN4O3S/c20-12-10-15-16(22-11-12)23(13-6-8-28-9-7-13)19(27)24(17(15)25,18(21)26)14-4-2-1-3-5-14/h10-11,13-14H,1-9H2,(H-,21,26)/p+1
InChIKeyPNJBKFPGZOWFIJ-UHFFFAOYSA-O
XLogP3.42
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 3235772
1,3,6-trimethyl-5-{[(4-methylphenyl)methyl]sulfanyl}pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 7424300
N-benzyl-2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio]acetamide
CID 7424337
2-({1,3-Dimethyl-2,4-dioxo-6-propyl-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-5-YL}sulfanyl)-N-(2-fluorophenyl)acetamide
CID 7424397
5-Butan-2-ylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16029947
1,3-dimethyl-5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-6-(propan-2-yl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 16029949
1,3-dimethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-(propan-2-yl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 16029965
2-{[1,3-Dimethyl-2,4-dioxo-6-(propan-2-YL)-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-5-YL]sulfanyl}-N-(3-fluorophenyl)acetamide
CID 16029971
5-{[(3-fluorophenyl)methyl]sulfanyl}-1,3-dimethyl-6-(propan-2-yl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 16030003
N-(2,4-Difluorophenyl)-2-({1,3,6-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-5-YL}sulfanyl)acetamide
CID 7424288
N-(4-methylbenzyl)-2-((1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio)acetamide
CID 7424298
2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio]-N-(4-fluorobenzyl)acetamide
CID 7424338

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide?
The IUPAC name of 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide (CID 90731648) is 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide.
What is the SMILES notation for 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide?
The canonical SMILES for 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide is NC(=O)[N+]1(C2CCCCC2)C(=O)c2cc(F)cnc2N(C2CCSCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide?
The InChIKey is PNJBKFPGZOWFIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23FN4O3S/c20-12-10-15-16(22-11-12)23(13-6-8-28-9-7-13)19(27)24(17(15)25,18(21)26)14-4-2-1-3-5-14/h10-11,13-14H,1-9H2,(H-,21,26)/p+1.
What are the key properties of 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide?
3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-ium-3-carboxamide is sourced from PubChem (CID 90731648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).