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

C20H20F6N4O2 — CID 22332742

IUPAC7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(CCc3ccccc3)c(=O)[nH]c2=O)N1
InChIInChI=1S/C20H20F6N4O2/c1-11(2)10-13-27-15-14(18(29-13,19(21,22)23)20(24,25)26)16(31)28-17(32)30(15)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,27,29)(H,28,31,32)
InChIKeyGMWUNIZSCVWFHS-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.97
Rot. Bonds5

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

7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 22332742) has the molecular formula C20H20F6N4O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID22332742
Molecular FormulaC20H20F6N4O2
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(CCc3ccccc3)c(=O)[nH]c2=O)N1
InChIInChI=1S/C20H20F6N4O2/c1-11(2)10-13-27-15-14(18(29-13,19(21,22)23)20(24,25)26)16(31)28-17(32)30(15)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,27,29)(H,28,31,32)
InChIKeyGMWUNIZSCVWFHS-UHFFFAOYSA-N
XLogP3.97
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 22332742) is 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(CCc3ccccc3)c(=O)[nH]c2=O)N1.
What is the InChIKey of 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is GMWUNIZSCVWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O2/c1-11(2)10-13-27-15-14(18(29-13,19(21,22)23)20(24,25)26)16(31)28-17(32)30(15)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,27,29)(H,28,31,32).
What are the key properties of 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 462.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-1-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22332742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).