6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide

C21H30N4O — CID 112846836

IUPAC6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2ccccc2C(C)(C)C)nc(C)n1
InChIInChI=1S/C21H30N4O/c1-6-7-10-13-22-20(26)18-14-19(24-15(2)23-18)25-17-12-9-8-11-16(17)21(3,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H,22,26)(H,23,24,25)
InChIKeyAAYKLBGOASTTAP-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.75
Rot. Bonds7

About 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide

6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide (PubChem CID 112846836) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
PubChem CID112846836
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2ccccc2C(C)(C)C)nc(C)n1
InChIInChI=1S/C21H30N4O/c1-6-7-10-13-22-20(26)18-14-19(24-15(2)23-18)25-17-12-9-8-11-16(17)21(3,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H,22,26)(H,23,24,25)
InChIKeyAAYKLBGOASTTAP-UHFFFAOYSA-N
XLogP4.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846855
6-(2-tert-butylanilino)-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109370893
6-(2-bromo-4-methylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846884
6-(4-fluoroanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846839
6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846850
6-(3-acetamidoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846868
N-butyl-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109361834
6-[(2-chlorophenyl)methylamino]-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 109369963
6-(2,3-dimethylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360277
N-butyl-2-(2-tert-butylanilino)pyridine-4-carboxamide
CID 109165472
2-methyl-6-(2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373582
2-N-butyl-6-N-(2-tert-butylphenyl)pyridine-2,6-dicarboxamide
CID 109094300

Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide (CID 112846836) is 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1cc(Nc2ccccc2C(C)(C)C)nc(C)n1.
What is the InChIKey of 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
The InChIKey is AAYKLBGOASTTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-6-7-10-13-22-20(26)18-14-19(24-15(2)23-18)25-17-12-9-8-11-16(17)21(3,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H,22,26)(H,23,24,25).
What are the key properties of 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 112846836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).