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

C25H34N6O3 — CID 143847053

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N,4-N-dipropylpyrimidine-4,6-diamine
SMILESCCCN(CCC)c1cc(N/N=C/c2c[nH]c3ccccc23)nc(OCC2COC(C)(C)O2)n1
InChIInChI=1S/C25H34N6O3/c1-5-11-31(12-6-2)23-13-22(28-24(29-23)32-16-19-17-33-25(3,4)34-19)30-27-15-18-14-26-21-10-8-7-9-20(18)21/h7-10,13-15,19,26H,5-6,11-12,16-17H2,1-4H3,(H,28,29,30)/b27-15+
InChIKeyBPJAYCQDNCGFHW-JFLMPSFJSA-N
MW466.59 g/mol
LogP4.56
Rot. Bonds11

About 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

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 (PubChem CID 143847053) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N,4-N-dipropylpyrimidine-4,6-diamine
PubChem CID143847053
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N,4-N-dipropylpyrimidine-4,6-diamine
SMILESCCCN(CCC)c1cc(N/N=C/c2c[nH]c3ccccc23)nc(OCC2COC(C)(C)O2)n1
InChIInChI=1S/C25H34N6O3/c1-5-11-31(12-6-2)23-13-22(28-24(29-23)32-16-19-17-33-25(3,4)34-19)30-27-15-18-14-26-21-10-8-7-9-20(18)21/h7-10,13-15,19,26H,5-6,11-12,16-17H2,1-4H3,(H,28,29,30)/b27-15+
InChIKeyBPJAYCQDNCGFHW-JFLMPSFJSA-N
XLogP4.56
TPSA96.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)c1cc(N/N=C/c2c[nH]c3ccccc23)nc(OCC2COC(C)(C)O2)n1.
What is the InChIKey of 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?
The InChIKey is BPJAYCQDNCGFHW-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-5-11-31(12-6-2)23-13-22(28-24(29-23)32-16-19-17-33-25(3,4)34-19)30-27-15-18-14-26-21-10-8-7-9-20(18)21/h7-10,13-15,19,26H,5-6,11-12,16-17H2,1-4H3,(H,28,29,30)/b27-15+.
What are the key properties of 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?
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 has a molecular weight of 466.59 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143847053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).