6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine

C19H28N4 — CID 112867942

IUPAC6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCCCCNc1cc(Nc2ccc(C(C)(C)C)cc2)nc(C)n1
InChIInChI=1S/C19H28N4/c1-6-7-12-20-17-13-18(22-14(2)21-17)23-16-10-8-15(9-11-16)19(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H2,20,21,22,23)
InChIKeyZJLMSIASRPLOJB-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.04
Rot. Bonds6

About 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine

6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112867942) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112867942
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCCCCNc1cc(Nc2ccc(C(C)(C)C)cc2)nc(C)n1
InChIInChI=1S/C19H28N4/c1-6-7-12-20-17-13-18(22-14(2)21-17)23-16-10-8-15(9-11-16)19(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H2,20,21,22,23)
InChIKeyZJLMSIASRPLOJB-UHFFFAOYSA-N
XLogP5.04
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.04
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-N-butyl-4-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112867947
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007
2-methyl-6-N-pentyl-4-N-phenylpyrimidine-4,6-diamine
CID 112876247
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
6-N-butyl-4-N-(4-tert-butylphenyl)pyrimidine-4,6-diamine
CID 112855172
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112876296
N-butyl-6-(4-tert-butylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847051
N-(4-tert-butylphenyl)-2-methyl-6-phenylpyrimidin-4-amine
CID 9151407
6-N-butyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112855199
4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870610
6-(butylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109361683
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine (CID 112867942) is 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine is CCCCNc1cc(Nc2ccc(C(C)(C)C)cc2)nc(C)n1.
What is the InChIKey of 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is ZJLMSIASRPLOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-6-7-12-20-17-13-18(22-14(2)21-17)23-16-10-8-15(9-11-16)19(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H2,20,21,22,23).
What are the key properties of 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine?
6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 312.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112867942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).