6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine

C16H23N5 — CID 22544033

IUPAC6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccccc2CC)c1N
InChIInChI=1S/C16H23N5/c1-3-5-10-18-15-14(17)16(20-11-19-15)21-13-9-7-6-8-12(13)4-2/h6-9,11H,3-5,10,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyWRDQFZJFSVYLRL-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.58
Rot. Bonds7

About 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine

6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22544033) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22544033
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2ccccc2CC)c1N
InChIInChI=1S/C16H23N5/c1-3-5-10-18-15-14(17)16(20-11-19-15)21-13-9-7-6-8-12(13)4-2/h6-9,11H,3-5,10,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyWRDQFZJFSVYLRL-UHFFFAOYSA-N
XLogP3.58
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19134851
4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544045
4-N-(2-ethylphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 22544115
6-N-hexadecyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 19142376
4-N-cyclopentyl-6-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544200
5-ethyl-4-N-(2-ethylphenyl)pyrimidine-4,6-diamine
CID 80761572
4-N-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-butyl-4-N-methyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 19134824
6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544049
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine (CID 22544033) is 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine is CCCCNc1ncnc(Nc2ccccc2CC)c1N.
What is the InChIKey of 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is WRDQFZJFSVYLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-3-5-10-18-15-14(17)16(20-11-19-15)21-13-9-7-6-8-12(13)4-2/h6-9,11H,3-5,10,17H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 285.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22544033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).