4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine

C23H32N4O2 — CID 112869368

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCCC3=CCCCC3)nc(C)n2)cc1OC
InChIInChI=1S/C23H32N4O2/c1-17-26-22(24-13-11-18-7-5-4-6-8-18)16-23(27-17)25-14-12-19-9-10-20(28-2)21(15-19)29-3/h7,9-10,15-16H,4-6,8,11-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyNMCZWQCZMZBSAO-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.76
Rot. Bonds10

About 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112869368) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112869368
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCCC3=CCCCC3)nc(C)n2)cc1OC
InChIInChI=1S/C23H32N4O2/c1-17-26-22(24-13-11-18-7-5-4-6-8-18)16-23(27-17)25-14-12-19-9-10-20(28-2)21(15-19)29-3/h7,9-10,15-16H,4-6,8,11-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyNMCZWQCZMZBSAO-UHFFFAOYSA-N
XLogP4.76
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867644
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
N-[2-(cyclopenten-1-yl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 103844282
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112869410
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109364496
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112869351
4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869401
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856555

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112869368) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is COc1ccc(CCNc2cc(NCCC3=CCCCC3)nc(C)n2)cc1OC.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is NMCZWQCZMZBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-26-22(24-13-11-18-7-5-4-6-8-18)16-23(27-17)25-14-12-19-9-10-20(28-2)21(15-19)29-3/h7,9-10,15-16H,4-6,8,11-14H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 396.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112869368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).