4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol

C24H22F3N3O — CID 137299104

IUPAC4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
SMILESOc1ccc(-c2nc(C3CC3)nc3c2CN(Cc2ccccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)20-4-2-1-3-17(20)13-30-12-11-21-19(14-30)22(15-7-9-18(31)10-8-15)29-23(28-21)16-5-6-16/h1-4,7-10,16,31H,5-6,11-14H2
InChIKeyYWNAIMFVXJSLKE-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.30
Rot. Bonds4

About 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol

4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol (PubChem CID 137299104) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
PubChem CID137299104
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
SMILESOc1ccc(-c2nc(C3CC3)nc3c2CN(Cc2ccccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)20-4-2-1-3-17(20)13-30-12-11-21-19(14-30)22(15-7-9-18(31)10-8-15)29-23(28-21)16-5-6-16/h1-4,7-10,16,31H,5-6,11-14H2
InChIKeyYWNAIMFVXJSLKE-UHFFFAOYSA-N
XLogP5.30
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol?
The IUPAC name of 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol (CID 137299104) is 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol.
What is the SMILES notation for 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol?
The canonical SMILES for 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol is Oc1ccc(-c2nc(C3CC3)nc3c2CN(Cc2ccccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol?
The InChIKey is YWNAIMFVXJSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c25-24(26,27)20-4-2-1-3-17(20)13-30-12-11-21-19(14-30)22(15-7-9-18(31)10-8-15)29-23(28-21)16-5-6-16/h1-4,7-10,16,31H,5-6,11-14H2.
What are the key properties of 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol?
4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol has a molecular weight of 425.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol is sourced from PubChem (CID 137299104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).