4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine

C22H24N2O4 — CID 164856413

IUPAC4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
SMILESCOc1nc(OCC2COCCO2)cc(-c2ccc(C#CC3CC3)cc2C)n1
InChIInChI=1S/C22H24N2O4/c1-15-11-17(6-5-16-3-4-16)7-8-19(15)20-12-21(24-22(23-20)25-2)28-14-18-13-26-9-10-27-18/h7-8,11-12,16,18H,3-4,9-10,13-14H2,1-2H3
InChIKeyNHBIOHSGSUNUJO-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.02
Rot. Bonds5

About 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine

4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine (PubChem CID 164856413) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
PubChem CID164856413
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
SMILESCOc1nc(OCC2COCCO2)cc(-c2ccc(C#CC3CC3)cc2C)n1
InChIInChI=1S/C22H24N2O4/c1-15-11-17(6-5-16-3-4-16)7-8-19(15)20-12-21(24-22(23-20)25-2)28-14-18-13-26-9-10-27-18/h7-8,11-12,16,18H,3-4,9-10,13-14H2,1-2H3
InChIKeyNHBIOHSGSUNUJO-UHFFFAOYSA-N
XLogP3.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine with MolForge

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Related Compounds

2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline
CID 167420520
2-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-methoxy-6-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]pyridine
CID 164856213
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine (CID 164856413) is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine is COc1nc(OCC2COCCO2)cc(-c2ccc(C#CC3CC3)cc2C)n1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine?
The InChIKey is NHBIOHSGSUNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-11-17(6-5-16-3-4-16)7-8-19(15)20-12-21(24-22(23-20)25-2)28-14-18-13-26-9-10-27-18/h7-8,11-12,16,18H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine?
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine has a molecular weight of 380.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine is sourced from PubChem (CID 164856413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).