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

C19H18F6N4O3 — CID 1401143

IUPAC7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1
InChIInChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31)
InChIKeyWUSQUKNNIKUUSM-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.39
Rot. Bonds4

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

7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1401143) has the molecular formula C19H18F6N4O3 and a molecular weight of 464.37 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1401143
Molecular FormulaC19H18F6N4O3
Molecular Weight464.37 g/mol
Exact Mass464.13
IUPAC Name7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1
InChIInChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31)
InChIKeyWUSQUKNNIKUUSM-UHFFFAOYSA-N
XLogP3.39
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1401143) is 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WUSQUKNNIKUUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31).
What are the key properties of 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 464.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-1-(2-methylpropyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1401143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).