5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C20H26F3N7O2 — CID 67112048

IUPAC5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCCc1cn(CCO)c(C2CCN(c3ncnc4c3CN(CC(F)(F)F)C(=O)N4)CC2)n1
InChIInChI=1S/C20H26F3N7O2/c1-2-14-9-29(7-8-31)17(26-14)13-3-5-28(6-4-13)18-15-10-30(11-20(21,22)23)19(32)27-16(15)24-12-25-18/h9,12-13,31H,2-8,10-11H2,1H3,(H,24,25,27,32)
InChIKeyHZRGBXJQRSFZSU-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.52
Rot. Bonds6

About 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 67112048) has the molecular formula C20H26F3N7O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID67112048
Molecular FormulaC20H26F3N7O2
Molecular Weight453.47 g/mol
Exact Mass453.21
IUPAC Name5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCCc1cn(CCO)c(C2CCN(c3ncnc4c3CN(CC(F)(F)F)C(=O)N4)CC2)n1
InChIInChI=1S/C20H26F3N7O2/c1-2-14-9-29(7-8-31)17(26-14)13-3-5-28(6-4-13)18-15-10-30(11-20(21,22)23)19(32)27-16(15)24-12-25-18/h9,12-13,31H,2-8,10-11H2,1H3,(H,24,25,27,32)
InChIKeyHZRGBXJQRSFZSU-UHFFFAOYSA-N
XLogP2.52
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 67112048) is 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is CCc1cn(CCO)c(C2CCN(c3ncnc4c3CN(CC(F)(F)F)C(=O)N4)CC2)n1.
What is the InChIKey of 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HZRGBXJQRSFZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O2/c1-2-14-9-29(7-8-31)17(26-14)13-3-5-28(6-4-13)18-15-10-30(11-20(21,22)23)19(32)27-16(15)24-12-25-18/h9,12-13,31H,2-8,10-11H2,1H3,(H,24,25,27,32).
What are the key properties of 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 453.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-ethyl-1-(2-hydroxyethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 67112048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).