4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

C21H26N6O — CID 56919538

IUPAC4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2ccc(C(C)(C)C)cc2)ncn1
InChIInChI=1S/C21H26N6O/c1-15-22-11-12-27(15)19-13-18(25-14-26-19)23-9-10-24-20(28)16-5-7-17(8-6-16)21(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,24,28)(H,23,25,26)
InChIKeySYPPMFOGULKSMQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.11
Rot. Bonds6

About 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 56919538) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID56919538
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2ccc(C(C)(C)C)cc2)ncn1
InChIInChI=1S/C21H26N6O/c1-15-22-11-12-27(15)19-13-18(25-14-26-19)23-9-10-24-20(28)16-5-7-17(8-6-16)21(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,24,28)(H,23,25,26)
InChIKeySYPPMFOGULKSMQ-UHFFFAOYSA-N
XLogP3.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 122290944
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 122290901
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122290885
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
2-(2-fluorophenoxy)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122290837
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-2-carboxamide
CID 121074510
1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074223

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 56919538) is 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1nccn1-c1cc(NCCNC(=O)c2ccc(C(C)(C)C)cc2)ncn1.
What is the InChIKey of 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is SYPPMFOGULKSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15-22-11-12-27(15)19-13-18(25-14-26-19)23-9-10-24-20(28)16-5-7-17(8-6-16)21(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,24,28)(H,23,25,26).
What are the key properties of 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 378.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 56919538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).