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

C20H31Cl2N5O — CID 69165749

IUPAC4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
SMILESCCOc1ccc(-c2cnc(N)nc2)cc1CNC1CCC(NC)CC1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/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);2*1H
InChIKeyJEPYIBZFAYADQE-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.59
Rot. Bonds7

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

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride (PubChem CID 69165749) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
PubChem CID69165749
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
SMILESCCOc1ccc(-c2cnc(N)nc2)cc1CNC1CCC(NC)CC1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/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);2*1H
InChIKeyJEPYIBZFAYADQE-UHFFFAOYSA-N
XLogP3.59
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride with MolForge

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Related Compounds

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165750
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165487
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165488
4-N-[(2-ethoxy-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69165248
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165743
4-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165178
[4-[[2-ethoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69164623
[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]methanol;hydrochloride
CID 69166582
4-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165157
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69188984
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide
CID 143670009

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;dihydrochloride?
The IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride (CID 69165749) is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride is CCOc1ccc(-c2cnc(N)nc2)cc1CNC1CCC(NC)CC1.Cl.Cl.
What is the InChIKey of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is JEPYIBZFAYADQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.2ClH/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);2*1H.
What are the key properties of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride?
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 3.59, 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;dihydrochloride is sourced from PubChem (CID 69165749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).