6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine

C23H31N7O3 — CID 135530125

IUPAC6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine
SMILESCOCCN(C)c1cc(N/N=C/c2c[nH]c3ccccc23)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C23H31N7O3/c1-29(7-11-31-2)22-15-21(26-23(27-22)33-14-10-30-8-12-32-13-9-30)28-25-17-18-16-24-20-6-4-3-5-19(18)20/h3-6,15-17,24H,7-14H2,1-2H3,(H,26,27,28)/b25-17+
InChIKeyLWSIMWXBPGBXPW-KOEQRZSOSA-N
MW453.55 g/mol
LogP2.20
Rot. Bonds11

About 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine

6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine (PubChem CID 135530125) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine
PubChem CID135530125
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine
SMILESCOCCN(C)c1cc(N/N=C/c2c[nH]c3ccccc23)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C23H31N7O3/c1-29(7-11-31-2)22-15-21(26-23(27-22)33-14-10-30-8-12-32-13-9-30)28-25-17-18-16-24-20-6-4-3-5-19(18)20/h3-6,15-17,24H,7-14H2,1-2H3,(H,26,27,28)/b25-17+
InChIKeyLWSIMWXBPGBXPW-KOEQRZSOSA-N
XLogP2.20
TPSA100.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
CID 135443357
6-N-(2-methoxyethyl)-6-N-methyl-2-N-[(3-methylphenyl)methylideneamino]-4-(2-morpholin-4-ylethoxy)pyridine-2,6-diamine
CID 66682197
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
CID 135546643
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143847053
4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N-(4-methylphenyl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 153389202
N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride
CID 135505691
2-[C-[6-[2-methoxyethyl(methyl)amino]-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]carbonohydrazonoyl]-4-methylphenol
CID 152755510
N-[(Z)-1H-indol-3-ylmethylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 136690255
N-[[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]aniline
CID 169383017
ethane;6-N-[(Z)-(3-methyl-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143333390
N-[(3-methylphenyl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-(1,3-thiazolidin-3-yl)pyrimidin-4-amine
CID 66683532
N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine
CID 143229882

Frequently Asked Questions

What is the IUPAC name of 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine (CID 135530125) is 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine is COCCN(C)c1cc(N/N=C/c2c[nH]c3ccccc23)nc(OCCN2CCOCC2)n1.
What is the InChIKey of 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine?
The InChIKey is LWSIMWXBPGBXPW-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-29(7-11-31-2)22-15-21(26-23(27-22)33-14-10-30-8-12-32-13-9-30)28-25-17-18-16-24-20-6-4-3-5-19(18)20/h3-6,15-17,24H,7-14H2,1-2H3,(H,26,27,28)/b25-17+.
What are the key properties of 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine?
6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine has a molecular weight of 453.55 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine is sourced from PubChem (CID 135530125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).