[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C20H13ClF4N4O — CID 90407666

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1
InChIInChI=1S/C20H13ClF4N4O/c21-17-12(3-1-4-13(17)20(23,24)25)19(30)29-8-7-11-15(9-29)26-10-27-18(11)14-5-2-6-16(22)28-14/h1-6,10H,7-9H2
InChIKeyFGPBCCAOXLWFTL-UHFFFAOYSA-N
MW436.80 g/mol
LogP4.55
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 90407666) has the molecular formula C20H13ClF4N4O and a molecular weight of 436.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID90407666
Molecular FormulaC20H13ClF4N4O
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1
InChIInChI=1S/C20H13ClF4N4O/c21-17-12(3-1-4-13(17)20(23,24)25)19(30)29-8-7-11-15(9-29)26-10-27-18(11)14-5-2-6-16(22)28-14/h1-6,10H,7-9H2
InChIKeyFGPBCCAOXLWFTL-UHFFFAOYSA-N
XLogP4.55
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 90407666) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is FGPBCCAOXLWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O/c21-17-12(3-1-4-13(17)20(23,24)25)19(30)29-8-7-11-15(9-29)26-10-27-18(11)14-5-2-6-16(22)28-14/h1-6,10H,7-9H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 436.80 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 90407666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).