7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C17H14F6N4O3 — CID 1208106

IUPAC7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(C)c(=O)n(C)c3=O)N2)cc1
InChIInChI=1S/C17H14F6N4O3/c1-26-12-10(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-11(24-12)8-4-6-9(30-3)7-5-8/h4-7H,1-3H3,(H,24,25)
InChIKeyKPQHZFZMVUHVBO-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.28
Rot. Bonds2

About 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1208106) has the molecular formula C17H14F6N4O3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1208106
Molecular FormulaC17H14F6N4O3
Molecular Weight436.31 g/mol
Exact Mass436.10
IUPAC Name7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(C)c(=O)n(C)c3=O)N2)cc1
InChIInChI=1S/C17H14F6N4O3/c1-26-12-10(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-11(24-12)8-4-6-9(30-3)7-5-8/h4-7H,1-3H3,(H,24,25)
InChIKeyKPQHZFZMVUHVBO-UHFFFAOYSA-N
XLogP2.28
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1208106) is 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(C)c(=O)n(C)c3=O)N2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KPQHZFZMVUHVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O3/c1-26-12-10(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-11(24-12)8-4-6-9(30-3)7-5-8/h4-7H,1-3H3,(H,24,25).
What are the key properties of 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 436.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1208106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).