7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C16H14ClFN4O3 — CID 167376865

IUPAC7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)[n+]([O-])c21
InChIInChI=1S/C16H14ClFN4O3/c1-7(2)11-12(8(3)4-5-19-11)21-15-9(14(23)20-16(21)24)6-10(18)13(17)22(15)25/h4-7H,1-3H3,(H,20,23,24)
InChIKeySDCQCRLFPHIOQF-UHFFFAOYSA-N
MW364.76 g/mol
LogP1.93
Rot. Bonds2

About 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione

7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 167376865) has the molecular formula C16H14ClFN4O3 and a molecular weight of 364.76 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID167376865
Molecular FormulaC16H14ClFN4O3
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)[n+]([O-])c21
InChIInChI=1S/C16H14ClFN4O3/c1-7(2)11-12(8(3)4-5-19-11)21-15-9(14(23)20-16(21)24)6-10(18)13(17)22(15)25/h4-7H,1-3H3,(H,20,23,24)
InChIKeySDCQCRLFPHIOQF-UHFFFAOYSA-N
XLogP1.93
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione
CID 154593935
5,7-dichloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 165158840
5-chloro-8-fluoro-7-methoxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[4,3-d]pyrimidine-2,4-dione;5,7-dichloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 167573891
6,7-dichloro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1H-pyrido[2,3-b]pyrazine-2,3-dione
CID 163236140
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoroquinazoline-2,4-dione
CID 156678309
6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 151655175
4-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
CID 156785247
4-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfanyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155727100
4,7-dichloro-6-fluoro-1-[4-methyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 156697793
1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 163245006
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 153292541
7-bromo-6-chloro-8-fluoro-4-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
CID 163560177

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 167376865) is 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione is Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)[n+]([O-])c21.
What is the InChIKey of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is SDCQCRLFPHIOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3/c1-7(2)11-12(8(3)4-5-19-11)21-15-9(14(23)20-16(21)24)6-10(18)13(17)22(15)25/h4-7H,1-3H3,(H,20,23,24).
What are the key properties of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 364.76 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 167376865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).