2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine

C23H28N6O4 — CID 135546643

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
SMILESCC1(C)OCC(COc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)O1
InChIInChI=1S/C23H28N6O4/c1-23(2)32-15-17(33-23)14-31-22-26-20(11-21(27-22)29-7-9-30-10-8-29)28-25-13-16-12-24-19-6-4-3-5-18(16)19/h3-6,11-13,17,24H,7-10,14-15H2,1-2H3,(H,26,27,28)/b25-13+
InChIKeyFUVBZPIJWSRWCZ-DHRITJCHSA-N
MW452.52 g/mol
LogP2.77
Rot. Bonds7

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 135546643) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID135546643
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
SMILESCC1(C)OCC(COc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)O1
InChIInChI=1S/C23H28N6O4/c1-23(2)32-15-17(33-23)14-31-22-26-20(11-21(27-22)29-7-9-30-10-8-29)28-25-13-16-12-24-19-6-4-3-5-18(16)19/h3-6,11-13,17,24H,7-10,14-15H2,1-2H3,(H,26,27,28)/b25-13+
InChIKeyFUVBZPIJWSRWCZ-DHRITJCHSA-N
XLogP2.77
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.77
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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143847053
2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
CID 135443357
4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N-(4-methylphenyl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 153389202
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
N-[(Z)-1H-indol-3-ylmethylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 136690255
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-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(5-methyl-2-pyridinyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 153389200
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3504082
N-[(E)-(3-ethylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine;N-[(E)-1H-indol-3-ylmethylideneamino]-N-methyl-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine;N-[(E)-1-(3-methylphenyl)ethylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine;bis(N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine);(E)-1-(3-methylphenyl)-N-[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]oxymethanimine
CID 172961395
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 136843437
N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 172933395
4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 153389188

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine (CID 135546643) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine is CC1(C)OCC(COc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)O1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is FUVBZPIJWSRWCZ-DHRITJCHSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-23(2)32-15-17(33-23)14-31-22-26-20(11-21(27-22)29-7-9-30-10-8-29)28-25-13-16-12-24-19-6-4-3-5-18(16)19/h3-6,11-13,17,24H,7-10,14-15H2,1-2H3,(H,26,27,28)/b25-13+.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 452.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 135546643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).