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

C21H28N4O — CID 112885560

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1ccnc(NCCC2=CCCCC2)n1
InChIInChI=1S/C21H28N4O/c1-26-19-10-6-5-9-18(19)12-15-22-20-13-16-24-21(25-20)23-14-11-17-7-3-2-4-8-17/h5-7,9-10,13,16H,2-4,8,11-12,14-15H2,1H3,(H2,22,23,24,25)
InChIKeyKLBPHVRBGRUAOA-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.44
Rot. Bonds9

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

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112885560) 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-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112885560
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1ccnc(NCCC2=CCCCC2)n1
InChIInChI=1S/C21H28N4O/c1-26-19-10-6-5-9-18(19)12-15-22-20-13-16-24-21(25-20)23-14-11-17-7-3-2-4-8-17/h5-7,9-10,13,16H,2-4,8,11-12,14-15H2,1H3,(H2,22,23,24,25)
InChIKeyKLBPHVRBGRUAOA-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]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561
4-N-(2-methoxyethyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885690
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112885578
4-N-[2-(2-methoxyphenyl)ethyl]-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882695
2-N-cyclopentyl-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112884339
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890143
4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885642
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885539
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112885608

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112885560) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccccc1CCNc1ccnc(NCCC2=CCCCC2)n1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is KLBPHVRBGRUAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-19-10-6-5-9-18(19)12-15-22-20-13-16-24-21(25-20)23-14-11-17-7-3-2-4-8-17/h5-7,9-10,13,16H,2-4,8,11-12,14-15H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-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-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).