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

C21H28N4O — CID 112885561

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2ccnc(NCCC3=CCCCC3)n2)c1
InChIInChI=1S/C21H28N4O/c1-26-19-9-5-8-18(16-19)11-13-22-20-12-15-24-21(25-20)23-14-10-17-6-3-2-4-7-17/h5-6,8-9,12,15-16H,2-4,7,10-11,13-14H2,1H3,(H2,22,23,24,25)
InChIKeyWDDRFJSAQSLFAU-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.44
Rot. Bonds9

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

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112885561) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112885561
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2ccnc(NCCC3=CCCCC3)n2)c1
InChIInChI=1S/C21H28N4O/c1-26-19-9-5-8-18(16-19)11-13-22-20-12-15-24-21(25-20)23-14-10-17-6-3-2-4-7-17/h5-6,8-9,12,15-16H,2-4,7,10-11,13-14H2,1H3,(H2,22,23,24,25)
InChIKeyWDDRFJSAQSLFAU-UHFFFAOYSA-N
XLogP4.44
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856555
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
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-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895255
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895145
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893824
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887463
4-N-cycloheptyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895253
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895133

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112885561) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1cccc(CCNc2ccnc(NCCC3=CCCCC3)n2)c1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is WDDRFJSAQSLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-19-9-5-8-18(16-19)11-13-22-20-12-15-24-21(25-20)23-14-10-17-6-3-2-4-7-17/h5-6,8-9,12,15-16H,2-4,7,10-11,13-14H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 352.48 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).