6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

C19H20ClF3N6O — CID 18425394

IUPAC6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1Nc2nc(NC3CCN(CC(F)(F)F)CC3)ncc2CN1c1ccccc1Cl
InChIInChI=1S/C19H20ClF3N6O/c20-14-3-1-2-4-15(14)29-10-12-9-24-17(26-16(12)27-18(29)30)25-13-5-7-28(8-6-13)11-19(21,22)23/h1-4,9,13H,5-8,10-11H2,(H2,24,25,26,27,30)
InChIKeyVSCBTCLVHYFVKK-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.12
Rot. Bonds4

About 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 18425394) has the molecular formula C19H20ClF3N6O and a molecular weight of 440.86 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID18425394
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC Name6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1Nc2nc(NC3CCN(CC(F)(F)F)CC3)ncc2CN1c1ccccc1Cl
InChIInChI=1S/C19H20ClF3N6O/c20-14-3-1-2-4-15(14)29-10-12-9-24-17(26-16(12)27-18(29)30)25-13-5-7-28(8-6-13)11-19(21,22)23/h1-4,9,13H,5-8,10-11H2,(H2,24,25,26,27,30)
InChIKeyVSCBTCLVHYFVKK-UHFFFAOYSA-N
XLogP4.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 18425394) is 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is O=C1Nc2nc(NC3CCN(CC(F)(F)F)CC3)ncc2CN1c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is VSCBTCLVHYFVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6O/c20-14-3-1-2-4-15(14)29-10-12-9-24-17(26-16(12)27-18(29)30)25-13-5-7-28(8-6-13)11-19(21,22)23/h1-4,9,13H,5-8,10-11H2,(H2,24,25,26,27,30).
What are the key properties of 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 440.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 18425394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).