7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane

C15H19ClF2N4O2 — CID 176951683

IUPAC7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
SMILESCC.COCCN(c1nc(=O)[nH]c2c(F)c(Cl)ncc12)[C@@H]1C[C@@H]1F
InChIInChI=1S/C13H13ClF2N4O2.C2H6/c1-22-3-2-20(8-4-7(8)15)12-6-5-17-11(14)9(16)10(6)18-13(21)19-12;1-2/h5,7-8H,2-4H2,1H3,(H,18,19,21);1-2H3/t7-,8+;/m0./s1
InChIKeyMMGJSVVSONGUBI-KZYPOYLOSA-N
MW360.79 g/mol
LogP2.70
Rot. Bonds5

About 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane

7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane (PubChem CID 176951683) has the molecular formula C15H19ClF2N4O2 and a molecular weight of 360.79 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
PubChem CID176951683
Molecular FormulaC15H19ClF2N4O2
Molecular Weight360.79 g/mol
Exact Mass360.12
IUPAC Name7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
SMILESCC.COCCN(c1nc(=O)[nH]c2c(F)c(Cl)ncc12)[C@@H]1C[C@@H]1F
InChIInChI=1S/C13H13ClF2N4O2.C2H6/c1-22-3-2-20(8-4-7(8)15)12-6-5-17-11(14)9(16)10(6)18-13(21)19-12;1-2/h5,7-8H,2-4H2,1H3,(H,18,19,21);1-2H3/t7-,8+;/m0./s1
InChIKeyMMGJSVVSONGUBI-KZYPOYLOSA-N
XLogP2.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Amino-5-carbamimidoyl-3-chloro-2-pyridinyl)-3-[2-(difluoromethoxy)ethyl]urea
CID 135293282
tert-butyl 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 170594085
7-chloro-4-(5,5-dihydroxy-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950829
7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8lambda3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950910
7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950930
7-chloro-8-fluoro-4-[(1R,7S)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950962
7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951006
7-chloro-8-fluoro-4-[(8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951052
8-fluoro-7-methyl-4-(6-methyl-1,4-oxazepan-4-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951078
7-chloro-4-[(1S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951246
7-chloro-8-fluoro-4-[(1S,6R,7S)-7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951340
7-chloro-8-fluoro-4-[(7R,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951355

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
The IUPAC name of 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane (CID 176951683) is 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane.
What is the SMILES notation for 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
The canonical SMILES for 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane is CC.COCCN(c1nc(=O)[nH]c2c(F)c(Cl)ncc12)[C@@H]1C[C@@H]1F.
What is the InChIKey of 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
The InChIKey is MMGJSVVSONGUBI-KZYPOYLOSA-N. The full InChI is InChI=1S/C13H13ClF2N4O2.C2H6/c1-22-3-2-20(8-4-7(8)15)12-6-5-17-11(14)9(16)10(6)18-13(21)19-12;1-2/h5,7-8H,2-4H2,1H3,(H,18,19,21);1-2H3/t7-,8+;/m0./s1.
What are the key properties of 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane?
7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane has a molecular weight of 360.79 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane is sourced from PubChem (CID 176951683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).