N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine

C25H26N4O2 — CID 157345257

IUPACN-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine
SMILESC=C(NCCOC)c1cccc(Nc2nccc(Oc3ccc4c(c3)C=C(C)C4)n2)c1
InChIInChI=1S/C25H26N4O2/c1-17-13-20-7-8-23(16-21(20)14-17)31-24-9-10-27-25(29-24)28-22-6-4-5-19(15-22)18(2)26-11-12-30-3/h4-10,14-16,26H,2,11-13H2,1,3H3,(H,27,28,29)
InChIKeyQNSHIULTZIJXOP-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.18
Rot. Bonds9

About N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine

N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine (PubChem CID 157345257) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine
PubChem CID157345257
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine
SMILESC=C(NCCOC)c1cccc(Nc2nccc(Oc3ccc4c(c3)C=C(C)C4)n2)c1
InChIInChI=1S/C25H26N4O2/c1-17-13-20-7-8-23(16-21(20)14-17)31-24-9-10-27-25(29-24)28-22-6-4-5-19(15-22)18(2)26-11-12-30-3/h4-10,14-16,26H,2,11-13H2,1,3H3,(H,27,28,29)
InChIKeyQNSHIULTZIJXOP-UHFFFAOYSA-N
XLogP5.18
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(dimethylamino)propylsulfonylmethyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine
CID 158428796
2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine
CID 159002538
4-[4-(methoxyamino)-3-methylphenoxy]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 143053924
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810
3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine
CID 143429074
4-(4-fluorophenoxy)-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-2-amine
CID 56575483
2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300
4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 71740451
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 122516140
3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
CID 166813162
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-(3-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295051

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine?
The IUPAC name of N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine (CID 157345257) is N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine?
The canonical SMILES for N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine is C=C(NCCOC)c1cccc(Nc2nccc(Oc3ccc4c(c3)C=C(C)C4)n2)c1.
What is the InChIKey of N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine?
The InChIKey is QNSHIULTZIJXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17-13-20-7-8-23(16-21(20)14-17)31-24-9-10-27-25(29-24)28-22-6-4-5-19(15-22)18(2)26-11-12-30-3/h4-10,14-16,26H,2,11-13H2,1,3H3,(H,27,28,29).
What are the key properties of N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine?
N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine has a molecular weight of 414.51 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-methoxyethylamino)ethenyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine is sourced from PubChem (CID 157345257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).