2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H22N6O3 — CID 70728705

IUPAC2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2ncc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)c(=O)n2[nH]1
InChIInChI=1S/C17H22N6O3/c1-11-19-17-18-10-13(16(26)23(17)20-11)15(25)22-8-4-12(5-9-22)14(24)21-6-2-3-7-21/h10,12H,2-9H2,1H3,(H,18,19,20)
InChIKeyOBFGSGNNVJYQPX-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.20
Rot. Bonds2

About 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70728705) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70728705
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2ncc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)c(=O)n2[nH]1
InChIInChI=1S/C17H22N6O3/c1-11-19-17-18-10-13(16(26)23(17)20-11)15(25)22-8-4-12(5-9-22)14(24)21-6-2-3-7-21/h10,12H,2-9H2,1H3,(H,18,19,20)
InChIKeyOBFGSGNNVJYQPX-UHFFFAOYSA-N
XLogP0.20
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 70746157
2-methyl-8-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70752068
2-methyl-6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70782757
7-Isopropyl-2-[(2-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72878762
2-(Dimethylamino)-8-[(2-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 91760118
(5R)-2-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 98307941
(5S)-2-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 98307942
2-methyl-6-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98321906
2-methyl-6-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98321907
1-Isobutyl-8-[(2-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165417906

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70728705) is 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2ncc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)c(=O)n2[nH]1.
What is the InChIKey of 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OBFGSGNNVJYQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11-19-17-18-10-13(16(26)23(17)20-11)15(25)22-8-4-12(5-9-22)14(24)21-6-2-3-7-21/h10,12H,2-9H2,1H3,(H,18,19,20).
What are the key properties of 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 358.40 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).