N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

C21H29N5O2 — CID 69165743

IUPACN-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2cnc(N)nc2)cc1CNC(=O)C1CCC(NC)CC1
InChIInChI=1S/C21H29N5O2/c1-3-28-19-9-6-15(17-12-25-21(22)26-13-17)10-16(19)11-24-20(27)14-4-7-18(23-2)8-5-14/h6,9-10,12-14,18,23H,3-5,7-8,11H2,1-2H3,(H,24,27)(H2,22,25,26)
InChIKeyPHIVMOYUUCQVHT-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.52
Rot. Bonds7

About N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (PubChem CID 69165743) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
PubChem CID69165743
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2cnc(N)nc2)cc1CNC(=O)C1CCC(NC)CC1
InChIInChI=1S/C21H29N5O2/c1-3-28-19-9-6-15(17-12-25-21(22)26-13-17)10-16(19)11-24-20(27)14-4-7-18(23-2)8-5-14/h6,9-10,12-14,18,23H,3-5,7-8,11H2,1-2H3,(H,24,27)(H2,22,25,26)
InChIKeyPHIVMOYUUCQVHT-UHFFFAOYSA-N
XLogP2.52
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165750
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165749
N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87719518
N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165420
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165488
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166607
N-[[5-(3-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69166880
4-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165487
N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69165871
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide
CID 143670009
[4-[[2-ethoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69164623

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (CID 69165743) is N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is CCOc1ccc(-c2cnc(N)nc2)cc1CNC(=O)C1CCC(NC)CC1.
What is the InChIKey of N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is PHIVMOYUUCQVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-3-28-19-9-6-15(17-12-25-21(22)26-13-17)10-16(19)11-24-20(27)14-4-7-18(23-2)8-5-14/h6,9-10,12-14,18,23H,3-5,7-8,11H2,1-2H3,(H,24,27)(H2,22,25,26).
What are the key properties of N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 69165743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).