4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine

C21H22N2O2 — CID 164856123

IUPAC4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine
SMILESC(#CC1CC1)c1ccc(-c2cc(OC[C@H]3CCCCO3)ncn2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-12-24-19(3-1)14-25-21-13-20(22-15-23-21)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-11,13,15-16,19H,1-5,12,14H2/t19-/m1/s1
InChIKeyYFVGZQZWYMHFTE-LJQANCHMSA-N
MW334.42 g/mol
LogP3.85
Rot. Bonds4

About 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine

4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine (PubChem CID 164856123) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine
PubChem CID164856123
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine
SMILESC(#CC1CC1)c1ccc(-c2cc(OC[C@H]3CCCCO3)ncn2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-12-24-19(3-1)14-25-21-13-20(22-15-23-21)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-11,13,15-16,19H,1-5,12,14H2/t19-/m1/s1
InChIKeyYFVGZQZWYMHFTE-LJQANCHMSA-N
XLogP3.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
CID 164857034
4-[4-(2-cyclopropylethynyl)phenyl]-2-methyl-1-(oxan-2-ylmethyl)imidazole
CID 164858129
6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one
CID 164856247
4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164858228
[6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]hydrazine
CID 80911477
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
CID 164856413
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722
3-chloro-6-(oxan-2-ylmethoxy)pyridazine
CID 24688626
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
6-(oxan-2-ylmethoxy)pyridine-2,3-diamine
CID 79827597
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine (CID 164856123) is 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine is C(#CC1CC1)c1ccc(-c2cc(OC[C@H]3CCCCO3)ncn2)cc1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine?
The InChIKey is YFVGZQZWYMHFTE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-12-24-19(3-1)14-25-21-13-20(22-15-23-21)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-11,13,15-16,19H,1-5,12,14H2/t19-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine?
4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine has a molecular weight of 334.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine is sourced from PubChem (CID 164856123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).