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

C21H28N4O — CID 112856556

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCCC3=CCCCC3)ncn2)cc1
InChIInChI=1S/C21H28N4O/c1-26-19-9-7-18(8-10-19)12-14-23-21-15-20(24-16-25-21)22-13-11-17-5-3-2-4-6-17/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H2,22,23,24,25)
InChIKeyADOLOMKCDOKNCP-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.44
Rot. Bonds9

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

4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 112856556) 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-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID112856556
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCCC3=CCCCC3)ncn2)cc1
InChIInChI=1S/C21H28N4O/c1-26-19-9-7-18(8-10-19)12-14-23-21-15-20(24-16-25-21)22-13-11-17-5-3-2-4-6-17/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H2,22,23,24,25)
InChIKeyADOLOMKCDOKNCP-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-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856555
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 112854487
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109166672
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109166660
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
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-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (CID 112856556) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is COc1ccc(CCNc2cc(NCCC3=CCCCC3)ncn2)cc1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is ADOLOMKCDOKNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-19-9-7-18(8-10-19)12-14-23-21-15-20(24-16-25-21)22-13-11-17-5-3-2-4-6-17/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-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-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112856556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).