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

C21H28N4O — CID 112856555

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1cccc(CCNc2cc(NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C21H28N4O/c1-26-19-9-5-8-18(14-19)11-13-23-21-15-20(24-16-25-21)22-12-10-17-6-3-2-4-7-17/h5-6,8-9,14-16H,2-4,7,10-13H2,1H3,(H2,22,23,24,25)
InChIKeyFCJKXKZVBMQAPV-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.44
Rot. Bonds9

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

4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 112856555) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID112856555
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1cccc(CCNc2cc(NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C21H28N4O/c1-26-19-9-5-8-18(14-19)11-13-23-21-15-20(24-16-25-21)22-12-10-17-6-3-2-4-7-17/h5-6,8-9,14-16H,2-4,7,10-13H2,1H3,(H2,22,23,24,25)
InChIKeyFCJKXKZVBMQAPV-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-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561
6-N-butyl-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112855106
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 112854487
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(3-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109183632
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 43110628
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861650
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368
4-N-(2-bromophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861665
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855638

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (CID 112856555) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is COc1cccc(CCNc2cc(NCCC3=CCCCC3)ncn2)c1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is FCJKXKZVBMQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-19-9-5-8-18(14-19)11-13-23-21-15-20(24-16-25-21)22-12-10-17-6-3-2-4-7-17/h5-6,8-9,14-16H,2-4,7,10-13H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-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 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112856555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).