(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone

C22H28N6O3 — CID 53202836

IUPAC(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCCCc1cc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2nnc(C)n12
InChIInChI=1S/C22H28N6O3/c1-5-6-17-14-20(23-22-25-24-15(2)28(17)22)26-9-11-27(12-10-26)21(29)16-7-8-18(30-3)19(13-16)31-4/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyLHQDCYJSJPIUMZ-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.36
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 53202836) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID53202836
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCCCc1cc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2nnc(C)n12
InChIInChI=1S/C22H28N6O3/c1-5-6-17-14-20(23-22-25-24-15(2)28(17)22)26-9-11-27(12-10-26)21(29)16-7-8-18(30-3)19(13-16)31-4/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyLHQDCYJSJPIUMZ-UHFFFAOYSA-N
XLogP2.36
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

furan-2-yl-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202757
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700148
(4-methylphenyl)-[4-(5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202857
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 133334317
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 53202640
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 53202836) is (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone is CCCc1cc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2nnc(C)n12.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is LHQDCYJSJPIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-6-17-14-20(23-22-25-24-15(2)28(17)22)26-9-11-27(12-10-26)21(29)16-7-8-18(30-3)19(13-16)31-4/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 424.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53202836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).