4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C16H26N4O — CID 112885370

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(NCCC2=CCCCC2)n1
InChIInChI=1S/C16H26N4O/c1-21-13-5-10-18-16-19-12-9-15(20-16)17-11-8-14-6-3-2-4-7-14/h6,9,12H,2-5,7-8,10-11,13H2,1H3,(H2,17,18,19,20)
InChIKeyRKULUIXWCYQJIL-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.23
Rot. Bonds9

About 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112885370) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112885370
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(NCCC2=CCCCC2)n1
InChIInChI=1S/C16H26N4O/c1-21-13-5-10-18-16-19-12-9-15(20-16)17-11-8-14-6-3-2-4-7-14/h6,9,12H,2-5,7-8,10-11,13H2,1H3,(H2,17,18,19,20)
InChIKeyRKULUIXWCYQJIL-UHFFFAOYSA-N
XLogP3.23
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885560
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880214
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109166642
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885539
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
4-N-(3-methoxypropyl)-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882663

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112885370) is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1nccc(NCCC2=CCCCC2)n1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is RKULUIXWCYQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-21-13-5-10-18-16-19-12-9-15(20-16)17-11-8-14-6-3-2-4-7-14/h6,9,12H,2-5,7-8,10-11,13H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 290.41 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112885370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).