4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine

C25H22N2O3 — CID 155524602

IUPAC4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(C)n2)cc1
InChIInChI=1S/C25H22N2O3/c1-5-14-29-21-11-8-19(9-12-21)22-17-23(27-18(4)26-22)20-10-13-24(30-15-6-2)25(16-20)28-7-3/h1-2,8-13,16-17H,7,14-15H2,3-4H3
InChIKeyNTZHDBRFVHJIHC-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.54
Rot. Bonds8

About 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine

4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine (PubChem CID 155524602) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
PubChem CID155524602
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(C)n2)cc1
InChIInChI=1S/C25H22N2O3/c1-5-14-29-21-11-8-19(9-12-21)22-17-23(27-18(4)26-22)20-10-13-24(30-15-6-2)25(16-20)28-7-3/h1-2,8-13,16-17H,7,14-15H2,3-4H3
InChIKeyNTZHDBRFVHJIHC-UHFFFAOYSA-N
XLogP4.54
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
4-Methoxy-2-(4-propoxyphenyl)quinazoline
CID 1612038
6,7-Dimethoxy-4-(3-phenoxyprop-1-ynyl)quinazoline
CID 44442168
4-(3,4-Dimethoxyphenyl)-2-hydrazino-6-phenylpyrimidine
CID 869765
4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 12293992
4-(4-Tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine
CID 16749545
5-[3-(2,3-Dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
CID 25138226
6,7-Diethoxy-4-styrylquinazoline
CID 44442181
6,7-Diethoxy-4-(4-phenylbut-1-enyl)quinazoline
CID 44442182
6,7-Diethoxy-4-(5-phenylpent-1-enyl)quinazoline
CID 44442183
5-(aminomethyl)-6-(2H-1,3-benzodioxol-5-yl)-2-phenylpyrimidin-4-amine
CID 10286494
5-[4-(2,4-Dichloro-benzyloxy)-3-methoxy-phenyl]-6-ethyl-pyrimidine-2,4-diamine
CID 11015286

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The IUPAC name of 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine (CID 155524602) is 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The canonical SMILES for 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine is C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(C)n2)cc1.
What is the InChIKey of 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The InChIKey is NTZHDBRFVHJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-5-14-29-21-11-8-19(9-12-21)22-17-23(27-18(4)26-22)20-10-13-24(30-15-6-2)25(16-20)28-7-3/h1-2,8-13,16-17H,7,14-15H2,3-4H3.
What are the key properties of 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine has a molecular weight of 398.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine is sourced from PubChem (CID 155524602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).