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

C22H30N4O2 — CID 112911101

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2nc(C)cc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C22H30N4O2/c1-17-16-21(23-13-12-18-6-4-3-5-7-18)26-22(25-17)24-14-15-28-20-10-8-19(27-2)9-11-20/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H2,23,24,25,26)
InChIKeySOCGBZIXRKNPSM-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.59
Rot. Bonds10

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

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112911101) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112911101
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2nc(C)cc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C22H30N4O2/c1-17-16-21(23-13-12-18-6-4-3-5-7-18)26-22(25-17)24-14-15-28-20-10-8-19(27-2)9-11-20/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H2,23,24,25,26)
InChIKeySOCGBZIXRKNPSM-UHFFFAOYSA-N
XLogP4.59
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911567
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907398
2-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112924535
4-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907953
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112924534
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
N-[2-(cyclopenten-1-yl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 103844282
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112911199
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyridazine-3-carboxamide
CID 109113542
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112911101) is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(OCCNc2nc(C)cc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is SOCGBZIXRKNPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-16-21(23-13-12-18-6-4-3-5-7-18)26-22(25-17)24-14-15-28-20-10-8-19(27-2)9-11-20/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 382.51 g/mol, XLogP of 4.59, 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]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).