2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one

C18H22N6O2 — CID 91631771

IUPAC2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCn1nc2c(cc1=O)CC(C(=O)N1CCN(c3ncccn3)CC1)CC2
InChIInChI=1S/C18H22N6O2/c1-22-16(25)12-14-11-13(3-4-15(14)21-22)17(26)23-7-9-24(10-8-23)18-19-5-2-6-20-18/h2,5-6,12-13H,3-4,7-11H2,1H3
InChIKeyGFGJTYHFBVQKLX-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.02
Rot. Bonds2

About 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one

2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 91631771) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID91631771
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCn1nc2c(cc1=O)CC(C(=O)N1CCN(c3ncccn3)CC1)CC2
InChIInChI=1S/C18H22N6O2/c1-22-16(25)12-14-11-13(3-4-15(14)21-22)17(26)23-7-9-24(10-8-23)18-19-5-2-6-20-18/h2,5-6,12-13H,3-4,7-11H2,1H3
InChIKeyGFGJTYHFBVQKLX-UHFFFAOYSA-N
XLogP0.02
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one (CID 91631771) is 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one is Cn1nc2c(cc1=O)CC(C(=O)N1CCN(c3ncccn3)CC1)CC2.
What is the InChIKey of 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is GFGJTYHFBVQKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-22-16(25)12-14-11-13(3-4-15(14)21-22)17(26)23-7-9-24(10-8-23)18-19-5-2-6-20-18/h2,5-6,12-13H,3-4,7-11H2,1H3.
What are the key properties of 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one?
2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 354.41 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 91631771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).