7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C20H15F3N4O3S — CID 3235765

IUPAC7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C20H15F3N4O3S/c1-26-16-14(18(28)27(2)19(26)29)17(25-15(24-16)13-7-4-8-30-13)31-10-11-5-3-6-12(9-11)20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyWZXLTFXMRAZJEO-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.60
Rot. Bonds4

About 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 3235765) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID3235765
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C20H15F3N4O3S/c1-26-16-14(18(28)27(2)19(26)29)17(25-15(24-16)13-7-4-8-30-13)31-10-11-5-3-6-12(9-11)20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyWZXLTFXMRAZJEO-UHFFFAOYSA-N
XLogP3.60
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 3235765) is 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccco3)nc2n(C)c1=O.
What is the InChIKey of 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WZXLTFXMRAZJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-26-16-14(18(28)27(2)19(26)29)17(25-15(24-16)13-7-4-8-30-13)31-10-11-5-3-6-12(9-11)20(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 448.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3235765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).