[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone

C26H34N6O2 — CID 122338042

IUPAC[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C26H34N6O2/c1-5-6-7-16-34-23-10-8-22(9-11-23)26(33)31-14-12-30(13-15-31)24-18-25(28-21(4)27-24)32-20(3)17-19(2)29-32/h8-11,17-18H,5-7,12-16H2,1-4H3
InChIKeyQYJIBCYAJYJART-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.12
Rot. Bonds8

About [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone

[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (PubChem CID 122338042) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
PubChem CID122338042
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C26H34N6O2/c1-5-6-7-16-34-23-10-8-22(9-11-23)26(33)31-14-12-30(13-15-31)24-18-25(28-21(4)27-24)32-20(3)17-19(2)29-32/h8-11,17-18H,5-7,12-16H2,1-4H3
InChIKeyQYJIBCYAJYJART-UHFFFAOYSA-N
XLogP4.12
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122351757
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333341
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072286
[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333584
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 122338082
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 122337944
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122337492
[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338798
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-ethoxynaphthalen-1-yl)methanone
CID 122337964
(4-butoxyphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034127

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (CID 122338042) is [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1.
What is the InChIKey of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is QYJIBCYAJYJART-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-5-6-7-16-34-23-10-8-22(9-11-23)26(33)31-14-12-30(13-15-31)24-18-25(28-21(4)27-24)32-20(3)17-19(2)29-32/h8-11,17-18H,5-7,12-16H2,1-4H3.
What are the key properties of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone has a molecular weight of 462.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 122338042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).