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HJGGCIOEGQATER-UHFFFAOYSA-N

C20H15F3N6OS — CID 11532349

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,4-diamino-6-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc3nc(N)nc(N)c3c2=O)cc1
InChIInChI=1S/C20H15F3N6OS/c1-31-13-8-6-12(7-9-13)29-17(10-2-4-11(5-3-10)20(21,22)23)27-16-14(18(29)30)15(24)26-19(25)28-16/h2-9H,1H3,(H4,24,25,26,28)
InChIKeyHJGGCIOEGQATER-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.75
Rot. Bonds3

About HJGGCIOEGQATER-UHFFFAOYSA-N

HJGGCIOEGQATER-UHFFFAOYSA-N (PubChem CID 11532349) has the molecular formula C20H15F3N6OS and a molecular weight of 444.44 g/mol. Its IUPAC name is 2,4-diamino-6-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound NameHJGGCIOEGQATER-UHFFFAOYSA-N
PubChem CID11532349
Molecular FormulaC20H15F3N6OS
Molecular Weight444.44 g/mol
Exact Mass444.10
IUPAC Name2,4-diamino-6-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc3nc(N)nc(N)c3c2=O)cc1
InChIInChI=1S/C20H15F3N6OS/c1-31-13-8-6-12(7-9-13)29-17(10-2-4-11(5-3-10)20(21,22)23)27-16-14(18(29)30)15(24)26-19(25)28-16/h2-9H,1H3,(H4,24,25,26,28)
InChIKeyHJGGCIOEGQATER-UHFFFAOYSA-N
XLogP3.75
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of HJGGCIOEGQATER-UHFFFAOYSA-N?
The IUPAC name of HJGGCIOEGQATER-UHFFFAOYSA-N (CID 11532349) is 2,4-diamino-6-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for HJGGCIOEGQATER-UHFFFAOYSA-N?
The canonical SMILES for HJGGCIOEGQATER-UHFFFAOYSA-N is CSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc3nc(N)nc(N)c3c2=O)cc1.
What is the InChIKey of HJGGCIOEGQATER-UHFFFAOYSA-N?
The InChIKey is HJGGCIOEGQATER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6OS/c1-31-13-8-6-12(7-9-13)29-17(10-2-4-11(5-3-10)20(21,22)23)27-16-14(18(29)30)15(24)26-19(25)28-16/h2-9H,1H3,(H4,24,25,26,28).
What are the key properties of HJGGCIOEGQATER-UHFFFAOYSA-N?
HJGGCIOEGQATER-UHFFFAOYSA-N has a molecular weight of 444.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for HJGGCIOEGQATER-UHFFFAOYSA-N is sourced from PubChem (CID 11532349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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