5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one

C25H22ClF3N4O3 — CID 118900402

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one
SMILESC=C1N(CCCO)C(=O)c2c(ncc(Oc3cncc(C(F)(F)F)c3)c2Cc2ccc(Cl)cc2)N1C
InChIInChI=1S/C25H22ClF3N4O3/c1-15-32(2)23-22(24(35)33(15)8-3-9-34)20(10-16-4-6-18(26)7-5-16)21(14-31-23)36-19-11-17(12-30-13-19)25(27,28)29/h4-7,11-14,34H,1,3,8-10H2,2H3
InChIKeyTXSDIKANPJDONM-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.28
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 118900402) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one
PubChem CID118900402
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one
SMILESC=C1N(CCCO)C(=O)c2c(ncc(Oc3cncc(C(F)(F)F)c3)c2Cc2ccc(Cl)cc2)N1C
InChIInChI=1S/C25H22ClF3N4O3/c1-15-32(2)23-22(24(35)33(15)8-3-9-34)20(10-16-4-6-18(26)7-5-16)21(14-31-23)36-19-11-17(12-30-13-19)25(27,28)29/h4-7,11-14,34H,1,3,8-10H2,2H3
InChIKeyTXSDIKANPJDONM-UHFFFAOYSA-N
XLogP5.28
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one (CID 118900402) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one is C=C1N(CCCO)C(=O)c2c(ncc(Oc3cncc(C(F)(F)F)c3)c2Cc2ccc(Cl)cc2)N1C.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is TXSDIKANPJDONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-15-32(2)23-22(24(35)33(15)8-3-9-34)20(10-16-4-6-18(26)7-5-16)21(14-31-23)36-19-11-17(12-30-13-19)25(27,28)29/h4-7,11-14,34H,1,3,8-10H2,2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 518.92 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-methylidene-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118900402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).