2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C22H16ClF3N4O — CID 45269379

IUPAC2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2ncccc2Cl)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C22H16ClF3N4O/c1-13(12-14-6-3-2-4-7-14)30-20(18-15(23)8-5-10-27-18)29-16-9-11-28-19(22(24,25)26)17(16)21(30)31/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyBSHNWGCSKUAQMP-CYBMUJFWSA-N
MW444.84 g/mol
LogP5.33
Rot. Bonds4

About 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 45269379) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID45269379
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2ncccc2Cl)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C22H16ClF3N4O/c1-13(12-14-6-3-2-4-7-14)30-20(18-15(23)8-5-10-27-18)29-16-9-11-28-19(22(24,25)26)17(16)21(30)31/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyBSHNWGCSKUAQMP-CYBMUJFWSA-N
XLogP5.33
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 45269379) is 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is C[C@H](Cc1ccccc1)n1c(-c2ncccc2Cl)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BSHNWGCSKUAQMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-13(12-14-6-3-2-4-7-14)30-20(18-15(23)8-5-10-27-18)29-16-9-11-28-19(22(24,25)26)17(16)21(30)31/h2-11,13H,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 444.84 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 45269379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).