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

C22H35Cl2N5O — CID 69165487

IUPAC4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
SMILESCCOc1ccc(-c2cnc(N(C)C)nc2)cc1CNC1CCC(NC)CC1.Cl.Cl
InChIInChI=1S/C22H33N5O.2ClH/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;2*1H
InChIKeyZZQSJSSSRUWDRR-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.07
Rot. Bonds8

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

4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride (PubChem CID 69165487) has the molecular formula C22H35Cl2N5O and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
PubChem CID69165487
Molecular FormulaC22H35Cl2N5O
Molecular Weight456.46 g/mol
Exact Mass455.22
IUPAC Name4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
SMILESCCOc1ccc(-c2cnc(N(C)C)nc2)cc1CNC1CCC(NC)CC1.Cl.Cl
InChIInChI=1S/C22H33N5O.2ClH/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;2*1H
InChIKeyZZQSJSSSRUWDRR-UHFFFAOYSA-N
XLogP4.07
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165488
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165749
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165750
4-N-[(2-ethoxy-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69165248
[4-[[2-ethoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69164623
4-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165178
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165743
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69188984
[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-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69166181
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295

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;dihydrochloride?
The IUPAC name of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride (CID 69165487) is 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride is CCOc1ccc(-c2cnc(N(C)C)nc2)cc1CNC1CCC(NC)CC1.Cl.Cl.
What is the InChIKey of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is ZZQSJSSSRUWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.2ClH/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;2*1H.
What are the key properties of 4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride?
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 456.46 g/mol, XLogP of 4.07, 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;dihydrochloride is sourced from PubChem (CID 69165487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).