5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C16H17ClFN5O — CID 137291705

IUPAC5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CCC2CC3)c1Cl
InChIInChI=1S/C16H17ClFN5O/c17-13-15(23-8-7-22-5-2-11(23)3-6-22)20-14(21-16(13)24)10-1-4-19-12(18)9-10/h1,4,9,11H,2-3,5-8H2,(H,20,21,24)
InChIKeyJQCRFKOSSBLABC-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.91
Rot. Bonds2

About 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291705) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291705
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CCC2CC3)c1Cl
InChIInChI=1S/C16H17ClFN5O/c17-13-15(23-8-7-22-5-2-11(23)3-6-22)20-14(21-16(13)24)10-1-4-19-12(18)9-10/h1,4,9,11H,2-3,5-8H2,(H,20,21,24)
InChIKeyJQCRFKOSSBLABC-UHFFFAOYSA-N
XLogP1.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.91
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

4-(1-cyclopentylpiperidin-2-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881743
6-{[4-(sec-butyl)piperazino]methyl}-2-(3-pyridyl)-4(3H)-pyrimidinone
CID 136087972
2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 164633343
2-[4-(3-fluoro-1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydropyridine-6-carboxamide
CID 117998153
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S)-2-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 137288965
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137288966
5-chloro-2-pyridin-4-yl-4-[3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137288967
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 137288968
5-chloro-2-(2-fluoropyridin-4-yl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137288969
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(2-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 137288970
5-chloro-2-(2-fluoropyridin-4-yl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137288971
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2R)-2-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 137288972

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291705) is 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CCC2CC3)c1Cl.
What is the InChIKey of 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is JQCRFKOSSBLABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c17-13-15(23-8-7-22-5-2-11(23)3-6-22)20-14(21-16(13)24)10-1-4-19-12(18)9-10/h1,4,9,11H,2-3,5-8H2,(H,20,21,24).
What are the key properties of 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 349.80 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).