4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C17H19ClFN5O — CID 142309309

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCCC3NCCCC32)c1Cl
InChIInChI=1S/C17H19ClFN5O/c18-14-16(24-8-2-3-11-12(24)4-1-6-20-11)22-15(23-17(14)25)10-5-7-21-13(19)9-10/h5,7,9,11-12,20H,1-4,6,8H2,(H,22,23,25)
InChIKeyLNFWWLCJDUDNNC-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.35
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 142309309) has the molecular formula C17H19ClFN5O and a molecular weight of 363.82 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID142309309
Molecular FormulaC17H19ClFN5O
Molecular Weight363.82 g/mol
Exact Mass363.13
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCCC3NCCCC32)c1Cl
InChIInChI=1S/C17H19ClFN5O/c18-14-16(24-8-2-3-11-12(24)4-1-6-20-11)22-15(23-17(14)25)10-5-7-21-13(19)9-10/h5,7,9,11-12,20H,1-4,6,8H2,(H,22,23,25)
InChIKeyLNFWWLCJDUDNNC-UHFFFAOYSA-N
XLogP2.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291706
(2R)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 137291412
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 146484104
5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291705
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291595
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291591
4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291490
bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 158854766
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 146484081
(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 137291413
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137291629
5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291482

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 142309309) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCCC3NCCCC32)c1Cl.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is LNFWWLCJDUDNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O/c18-14-16(24-8-2-3-11-12(24)4-1-6-20-11)22-15(23-17(14)25)10-5-7-21-13(19)9-10/h5,7,9,11-12,20H,1-4,6,8H2,(H,22,23,25).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 363.82 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 142309309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).