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

C20H29N5O — CID 69165750

IUPAC4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCCOc1ccc(-c2cnc(N)nc2)cc1CNC1CCC(NC)CC1
InChIInChI=1S/C20H29N5O/c1-3-26-19-9-4-14(16-12-24-20(21)25-13-16)10-15(19)11-23-18-7-5-17(22-2)6-8-18/h4,9-10,12-13,17-18,22-23H,3,5-8,11H2,1-2H3,(H2,21,24,25)
InChIKeyFLIMARMWEVKCMI-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.74
Rot. Bonds7

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

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 69165750) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID69165750
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCCOc1ccc(-c2cnc(N)nc2)cc1CNC1CCC(NC)CC1
InChIInChI=1S/C20H29N5O/c1-3-26-19-9-4-14(16-12-24-20(21)25-13-16)10-15(19)11-23-18-7-5-17(22-2)6-8-18/h4,9-10,12-13,17-18,22-23H,3,5-8,11H2,1-2H3,(H2,21,24,25)
InChIKeyFLIMARMWEVKCMI-UHFFFAOYSA-N
XLogP2.74
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine (CID 69165750) is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine is CCOc1ccc(-c2cnc(N)nc2)cc1CNC1CCC(NC)CC1.
What is the InChIKey of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is FLIMARMWEVKCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-26-19-9-4-14(16-12-24-20(21)25-13-16)10-15(19)11-23-18-7-5-17(22-2)6-8-18/h4,9-10,12-13,17-18,22-23H,3,5-8,11H2,1-2H3,(H2,21,24,25).
What are the key properties of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 355.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 69165750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).