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

C24H20ClF3N4O4 — CID 118875497

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21
InChIInChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)9-2-10-33)17(11-14-3-5-15(25)6-4-14)18(13-30-21)36-16-7-8-19(29-12-16)24(26,27)28/h3-8,12-13,33H,2,9-11H2,1H3
InChIKeyZFHQYMJKUQGJBC-UHFFFAOYSA-N
MW520.90 g/mol
LogP3.93
Rot. Bonds7

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

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875497) has the molecular formula C24H20ClF3N4O4 and a molecular weight of 520.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875497
Molecular FormulaC24H20ClF3N4O4
Molecular Weight520.90 g/mol
Exact Mass520.11
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21
InChIInChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)9-2-10-33)17(11-14-3-5-15(25)6-4-14)18(13-30-21)36-16-7-8-19(29-12-16)24(26,27)28/h3-8,12-13,33H,2,9-11H2,1H3
InChIKeyZFHQYMJKUQGJBC-UHFFFAOYSA-N
XLogP3.93
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875497) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3ccc(C(F)(F)F)nc3)cnc21.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZFHQYMJKUQGJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)9-2-10-33)17(11-14-3-5-15(25)6-4-14)18(13-30-21)36-16-7-8-19(29-12-16)24(26,27)28/h3-8,12-13,33H,2,9-11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.90 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).