3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C19H14F3N5O4 — CID 38666560

IUPAC3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2noc(Cn3c(=O)c4ccc(C(F)(F)F)nc4n(C)c3=O)n2)c1
InChIInChI=1S/C19H14F3N5O4/c1-26-16-12(6-7-13(23-16)19(20,21)22)17(28)27(18(26)29)9-14-24-15(25-31-14)10-4-3-5-11(8-10)30-2/h3-8H,9H2,1-2H3
InChIKeyJWRFABZLASPISN-UHFFFAOYSA-N
MW433.35 g/mol
LogP2.22
Rot. Bonds4

About 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 38666560) has the molecular formula C19H14F3N5O4 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID38666560
Molecular FormulaC19H14F3N5O4
Molecular Weight433.35 g/mol
Exact Mass433.10
IUPAC Name3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2noc(Cn3c(=O)c4ccc(C(F)(F)F)nc4n(C)c3=O)n2)c1
InChIInChI=1S/C19H14F3N5O4/c1-26-16-12(6-7-13(23-16)19(20,21)22)17(28)27(18(26)29)9-14-24-15(25-31-14)10-4-3-5-11(8-10)30-2/h3-8H,9H2,1-2H3
InChIKeyJWRFABZLASPISN-UHFFFAOYSA-N
XLogP2.22
TPSA105.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 33365682
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
CID 32546821
3-(4-ethylphenyl)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100937
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 19658032
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374332
3-(3-methoxyphenyl)-5-[[(R)-(4-methylphenyl)methylsulfinyl]methyl]-1,2,4-oxadiazole
CID 95330988
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424398
2-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 50843788

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 38666560) is 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is COc1cccc(-c2noc(Cn3c(=O)c4ccc(C(F)(F)F)nc4n(C)c3=O)n2)c1.
What is the InChIKey of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JWRFABZLASPISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4/c1-26-16-12(6-7-13(23-16)19(20,21)22)17(28)27(18(26)29)9-14-24-15(25-31-14)10-4-3-5-11(8-10)30-2/h3-8H,9H2,1-2H3.
What are the key properties of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 433.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 38666560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).