4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine

C22H33N5O — CID 69165488

IUPAC4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCCOc1ccc(-c2cnc(N(C)C)nc2)cc1CNC1CCC(NC)CC1
InChIInChI=1S/C22H33N5O/c1-5-28-21-11-6-16(18-14-25-22(26-15-18)27(3)4)12-17(21)13-24-20-9-7-19(23-2)8-10-20/h6,11-12,14-15,19-20,23-24H,5,7-10,13H2,1-4H3
InChIKeyYFXLTOOWVXOVLH-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.23
Rot. Bonds8

About 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 69165488) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID69165488
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCCOc1ccc(-c2cnc(N(C)C)nc2)cc1CNC1CCC(NC)CC1
InChIInChI=1S/C22H33N5O/c1-5-28-21-11-6-16(18-14-25-22(26-15-18)27(3)4)12-17(21)13-24-20-9-7-19(23-2)8-10-20/h6,11-12,14-15,19-20,23-24H,5,7-10,13H2,1-4H3
InChIKeyYFXLTOOWVXOVLH-UHFFFAOYSA-N
XLogP3.23
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine (CID 69165488) is 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine is CCOc1ccc(-c2cnc(N(C)C)nc2)cc1CNC1CCC(NC)CC1.
What is the InChIKey of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is YFXLTOOWVXOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-5-28-21-11-6-16(18-14-25-22(26-15-18)27(3)4)12-17(21)13-24-20-9-7-19(23-2)8-10-20/h6,11-12,14-15,19-20,23-24H,5,7-10,13H2,1-4H3.
What are the key properties of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 383.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 69165488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).