5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one

C14H13ClFN3O3 — CID 134382660

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(OC2CCOCC2)c1Cl
InChIInChI=1S/C14H13ClFN3O3/c15-11-13(20)18-12(8-1-4-17-10(16)7-8)19-14(11)22-9-2-5-21-6-3-9/h1,4,7,9H,2-3,5-6H2,(H,18,19,20)
InChIKeyQCPJQIDJOICGJV-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.18
Rot. Bonds3

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one (PubChem CID 134382660) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one
PubChem CID134382660
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(OC2CCOCC2)c1Cl
InChIInChI=1S/C14H13ClFN3O3/c15-11-13(20)18-12(8-1-4-17-10(16)7-8)19-14(11)22-9-2-5-21-6-3-9/h1,4,7,9H,2-3,5-6H2,(H,18,19,20)
InChIKeyQCPJQIDJOICGJV-UHFFFAOYSA-N
XLogP2.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.18
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

5-chloro-2-(2-fluoro-4-pyridinyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137291629
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-2-(2-fluoro-4-pyridinyl)-4-(2-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 155217225
(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-[(3,3-dimethylpiperidin-4-yl)methylamino]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 146484059
4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291490
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
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
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
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(6-methylazepan-3-ylidene)amino]-1H-pyrimidin-6-one
CID 142309308

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one (CID 134382660) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(OC2CCOCC2)c1Cl.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one?
The InChIKey is QCPJQIDJOICGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c15-11-13(20)18-12(8-1-4-17-10(16)7-8)19-14(11)22-9-2-5-21-6-3-9/h1,4,7,9H,2-3,5-6H2,(H,18,19,20).
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one has a molecular weight of 325.73 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 134382660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).