[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C21H29N5O — CID 109361604

IUPAC[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCCCCNc1cc(C(=O)N2CCN(c3cccc(C)c3)CC2)nc(C)n1
InChIInChI=1S/C21H29N5O/c1-4-5-9-22-20-15-19(23-17(3)24-20)21(27)26-12-10-25(11-13-26)18-8-6-7-16(2)14-18/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,22,23,24)
InChIKeyNDFCJSKEIFAXEB-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.27
Rot. Bonds6

About [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 109361604) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID109361604
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCCCCNc1cc(C(=O)N2CCN(c3cccc(C)c3)CC2)nc(C)n1
InChIInChI=1S/C21H29N5O/c1-4-5-9-22-20-15-19(23-17(3)24-20)21(27)26-12-10-25(11-13-26)18-8-6-7-16(2)14-18/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,22,23,24)
InChIKeyNDFCJSKEIFAXEB-UHFFFAOYSA-N
XLogP3.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109361605
[2-methyl-6-(pentylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109373257
[4-(3-methylphenyl)piperazin-1-yl]-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318924
[4-(3-methylphenyl)piperazin-1-yl]-[2-(pentylamino)-4-pyridinyl]methanone
CID 109174364
[6-(butylamino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 75538795
[4-(3-methylphenyl)piperazin-1-yl]-[4-(pentylamino)-2-pyridinyl]methanone
CID 109216019
6-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-propylpyridine-2-carboxamide
CID 109093481
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109366897
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109365027
2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112867225
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
[6-(3-methylbutylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109352932

Frequently Asked Questions

What is the IUPAC name of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 109361604) is [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is CCCCNc1cc(C(=O)N2CCN(c3cccc(C)c3)CC2)nc(C)n1.
What is the InChIKey of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is NDFCJSKEIFAXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-5-9-22-20-15-19(23-17(3)24-20)21(27)26-12-10-25(11-13-26)18-8-6-7-16(2)14-18/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,22,23,24).
What are the key properties of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 367.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).