2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine

C23H30N4O — CID 112934822

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
SMILESC1=C(CCNc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)CCCC1
InChIInChI=1S/C23H30N4O/c1-3-8-18(9-4-1)13-14-24-23-26-21(19-10-5-2-6-11-19)16-22(27-23)25-17-20-12-7-15-28-20/h2,5-6,8,10-11,16,20H,1,3-4,7,9,12-15,17H2,(H2,24,25,26,27)
InChIKeyXBBZLXSDHQKCPK-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.04
Rot. Bonds8

About 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112934822) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112934822
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
SMILESC1=C(CCNc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)CCCC1
InChIInChI=1S/C23H30N4O/c1-3-8-18(9-4-1)13-14-24-23-26-21(19-10-5-2-6-11-19)16-22(27-23)25-17-20-12-7-15-28-20/h2,5-6,8,10-11,16,20H,1,3-4,7,9,12-15,17H2,(H2,24,25,26,27)
InChIKeyXBBZLXSDHQKCPK-UHFFFAOYSA-N
XLogP5.04
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935599
4-N-benzyl-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935698
4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112935622
2-N-[3-(dimethylamino)propyl]-4-N-[[(2R)-oxolan-2-yl]methyl]-6-phenylpyrimidine-2,4-diamine
CID 124749031
4-N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112934815
2-N-(oxolan-2-ylmethyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932649
4-N-[2-(dimethylamino)ethyl]-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935690
2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
2-N-(3,4-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935650
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935683
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine (CID 112934822) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine is C1=C(CCNc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)CCCC1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is XBBZLXSDHQKCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-8-18(9-4-1)13-14-24-23-26-21(19-10-5-2-6-11-19)16-22(27-23)25-17-20-12-7-15-28-20/h2,5-6,8,10-11,16,20H,1,3-4,7,9,12-15,17H2,(H2,24,25,26,27).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 378.52 g/mol, XLogP of 5.04, 8 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-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112934822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).