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

C17H22N4O — CID 112885539

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESC1=C(CCNc2nccc(NCc3ccco3)n2)CCCC1
InChIInChI=1S/C17H22N4O/c1-2-5-14(6-3-1)8-10-18-17-19-11-9-16(21-17)20-13-15-7-4-12-22-15/h4-5,7,9,11-12H,1-3,6,8,10,13H2,(H2,18,19,20,21)
InChIKeySNHKIWPGNHIRTF-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.98
Rot. Bonds7

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

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112885539) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112885539
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESC1=C(CCNc2nccc(NCc3ccco3)n2)CCCC1
InChIInChI=1S/C17H22N4O/c1-2-5-14(6-3-1)8-10-18-17-19-11-9-16(21-17)20-13-15-7-4-12-22-15/h4-5,7,9,11-12H,1-3,6,8,10,13H2,(H2,18,19,20,21)
InChIKeySNHKIWPGNHIRTF-UHFFFAOYSA-N
XLogP3.98
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.98
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

N-[2-(cyclohexen-1-yl)ethyl]-2-(furan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109299470
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
2-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 17206949
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
4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885642
N-[2-(cyclohexen-1-yl)ethyl]-2-(furan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109251021
N-[2-(cyclohexen-1-yl)ethyl]-5-(furan-2-ylmethylamino)pyrazine-2-carboxamide
CID 109275380
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-benzyl-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889273
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112885539) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine is C1=C(CCNc2nccc(NCc3ccco3)n2)CCCC1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is SNHKIWPGNHIRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-5-14(6-3-1)8-10-18-17-19-11-9-16(21-17)20-13-15-7-4-12-22-15/h4-5,7,9,11-12H,1-3,6,8,10,13H2,(H2,18,19,20,21).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 298.39 g/mol, XLogP of 3.98, 7 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-(furan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112885539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).