1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C18H16F3N3O3 — CID 38666059

IUPAC1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(OCCn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)cc1
InChIInChI=1S/C18H16F3N3O3/c1-11-3-5-12(6-4-11)27-10-9-24-16(25)13-7-8-14(18(19,20)21)22-15(13)23(2)17(24)26/h3-8H,9-10H2,1-2H3
InChIKeyRLDXHVQAZMURLY-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.50
Rot. Bonds4

About 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 38666059) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID38666059
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(OCCn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)cc1
InChIInChI=1S/C18H16F3N3O3/c1-11-3-5-12(6-4-11)27-10-9-24-16(25)13-7-8-14(18(19,20)21)22-15(13)23(2)17(24)26/h3-8H,9-10H2,1-2H3
InChIKeyRLDXHVQAZMURLY-UHFFFAOYSA-N
XLogP2.50
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 38666059) is 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cc1ccc(OCCn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)cc1.
What is the InChIKey of 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RLDXHVQAZMURLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-11-3-5-12(6-4-11)27-10-9-24-16(25)13-7-8-14(18(19,20)21)22-15(13)23(2)17(24)26/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 379.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 38666059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).