3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H22Cl2N6O2 — CID 135473551

IUPAC3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)C(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C20H22Cl2N6O2/c1-11(2)20(30)27-8-6-12(7-9-27)17-23-18-16(19(29)24-17)25-26-28(18)10-13-14(21)4-3-5-15(13)22/h3-5,11-12H,6-10H2,1-2H3,(H,23,24,29)
InChIKeyUTHBFHOWNXAZLH-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.23
Rot. Bonds4

About 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135473551) has the molecular formula C20H22Cl2N6O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135473551
Molecular FormulaC20H22Cl2N6O2
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)C(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C20H22Cl2N6O2/c1-11(2)20(30)27-8-6-12(7-9-27)17-23-18-16(19(29)24-17)25-26-28(18)10-13-14(21)4-3-5-15(13)22/h3-5,11-12H,6-10H2,1-2H3,(H,23,24,29)
InChIKeyUTHBFHOWNXAZLH-UHFFFAOYSA-N
XLogP3.23
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135473551) is 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)C(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UTHBFHOWNXAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2/c1-11(2)20(30)27-8-6-12(7-9-27)17-23-18-16(19(29)24-17)25-26-28(18)10-13-14(21)4-3-5-15(13)22/h3-5,11-12H,6-10H2,1-2H3,(H,23,24,29).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 449.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).