2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine

C22H24N2O4 — CID 164856238

IUPAC2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
SMILESCc1cc(OC[C@H]2COCCO2)nc(OCc2ccc(C#CC3CC3)cc2)n1
InChIInChI=1S/C22H24N2O4/c1-16-12-21(27-15-20-14-25-10-11-26-20)24-22(23-16)28-13-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-9,12,17,20H,2-3,10-11,13-15H2,1H3/t20-/m1/s1
InChIKeyVKZGFDAGBFLQPN-HXUWFJFHSA-N
MW380.44 g/mol
LogP2.92
Rot. Bonds6

About 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine

2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine (PubChem CID 164856238) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine.

Molecular Properties

Compound Name2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
PubChem CID164856238
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
SMILESCc1cc(OC[C@H]2COCCO2)nc(OCc2ccc(C#CC3CC3)cc2)n1
InChIInChI=1S/C22H24N2O4/c1-16-12-21(27-15-20-14-25-10-11-26-20)24-22(23-16)28-13-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-9,12,17,20H,2-3,10-11,13-15H2,1H3/t20-/m1/s1
InChIKeyVKZGFDAGBFLQPN-HXUWFJFHSA-N
XLogP2.92
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine with MolForge

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Related Compounds

2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
CID 164856413
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 166529813
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
4-(1,4-dioxan-2-ylmethoxy)-6-methyl-2-methylsulfonylpyrimidine
CID 164856313
2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-4-phenylmethoxy-2-pyridinyl]ethynyl]phenoxy]ethanamine;hydrochloride
CID 166529846
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
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
4-(1,4-dioxan-2-ylmethoxy)-1,6-dimethylpyrimidin-2-one
CID 164856478

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine?
The IUPAC name of 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine (CID 164856238) is 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine.
What is the SMILES notation for 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine?
The canonical SMILES for 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine is Cc1cc(OC[C@H]2COCCO2)nc(OCc2ccc(C#CC3CC3)cc2)n1.
What is the InChIKey of 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine?
The InChIKey is VKZGFDAGBFLQPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16-12-21(27-15-20-14-25-10-11-26-20)24-22(23-16)28-13-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-9,12,17,20H,2-3,10-11,13-15H2,1H3/t20-/m1/s1.
What are the key properties of 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine?
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine has a molecular weight of 380.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine is sourced from PubChem (CID 164856238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).