7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H14ClF2N3O2 — CID 135865293

IUPAC7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C18H14ClF2N3O2/c19-12-3-4-13(20)11(16(12)21)8-24-6-5-10-14(9-24)22-17(23-18(10)25)15-2-1-7-26-15/h1-4,7H,5-6,8-9H2,(H,22,23,25)
InChIKeyFBGKISYLLAXBSU-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.52
Rot. Bonds3

About 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865293) has the molecular formula C18H14ClF2N3O2 and a molecular weight of 377.78 g/mol. Its IUPAC name is 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865293
Molecular FormulaC18H14ClF2N3O2
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C18H14ClF2N3O2/c19-12-3-4-13(20)11(16(12)21)8-24-6-5-10-14(9-24)22-17(23-18(10)25)15-2-1-7-26-15/h1-4,7H,5-6,8-9H2,(H,22,23,25)
InChIKeyFBGKISYLLAXBSU-UHFFFAOYSA-N
XLogP3.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864135
7-[(3,5-dichlorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865133
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863975
6-[(2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917298
2-tert-butyl-7-[(3-chloro-2,6-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865303
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865291
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865292
2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
CID 135864355
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864115
2-(furan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864914
7-[(2,4-dimethylphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863755

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865293) is 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1c(F)ccc(Cl)c1F)C2.
What is the InChIKey of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FBGKISYLLAXBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2/c19-12-3-4-13(20)11(16(12)21)8-24-6-5-10-14(9-24)22-17(23-18(10)25)15-2-1-7-26-15/h1-4,7H,5-6,8-9H2,(H,22,23,25).
What are the key properties of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 377.78 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).