7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H20F3N3O3 — CID 135863659

IUPAC7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(O)cc(O)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C22H20F3N3O3/c1-12-8-15(29)9-19(30)17(12)10-28-7-6-16-18(11-28)26-20(27-21(16)31)13-2-4-14(5-3-13)22(23,24)25/h2-5,8-9,29-30H,6-7,10-11H2,1H3,(H,26,27,31)
InChIKeyMDAIEKHMRVQSJL-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.73
Rot. Bonds3

About 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863659) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863659
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(O)cc(O)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C22H20F3N3O3/c1-12-8-15(29)9-19(30)17(12)10-28-7-6-16-18(11-28)26-20(27-21(16)31)13-2-4-14(5-3-13)22(23,24)25/h2-5,8-9,29-30H,6-7,10-11H2,1H3,(H,26,27,31)
InChIKeyMDAIEKHMRVQSJL-UHFFFAOYSA-N
XLogP3.73
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-[(2,3-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863379
7-[(4-Methoxy-2,3-dimethylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863419
2-[4-(Trifluoromethyl)phenyl]-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863519
2-[4-(Trifluoromethyl)phenyl]-7-[(2,4,6-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863559
2-(Trifluoromethyl)-7-[(2,4,6-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863566
2-[4-(Trifluoromethyl)phenyl]-7-[(2,4,6-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863579
7-[(2,4-Diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863619
7-[(2,4-Dihydroxy-6-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863666
7-[(2,4-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863679
7-[(2,4-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863686
7-[(2,4-Dimethoxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863699
7-[(2,4-Dimethoxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863719

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863659) is 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cc(O)cc(O)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1.
What is the InChIKey of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MDAIEKHMRVQSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-12-8-15(29)9-19(30)17(12)10-28-7-6-16-18(11-28)26-20(27-21(16)31)13-2-4-14(5-3-13)22(23,24)25/h2-5,8-9,29-30H,6-7,10-11H2,1H3,(H,26,27,31).
What are the key properties of 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 431.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).