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

C20H14ClF3N4O — CID 86281547

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccn2)C1
InChIInChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
InChIKeyGBTQSWFGOHARKG-UHFFFAOYSA-N
MW418.81 g/mol
LogP4.41
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (PubChem CID 86281547) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
PubChem CID86281547
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccn2)C1
InChIInChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
InChIKeyGBTQSWFGOHARKG-UHFFFAOYSA-N
XLogP4.41
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (CID 86281547) is [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccn2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The InChIKey is GBTQSWFGOHARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone has a molecular weight of 418.81 g/mol, XLogP of 4.41, 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-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is sourced from PubChem (CID 86281547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).