[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C21H23N5O3 — CID 110270342

IUPAC[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOc1ccc(Oc2cc(C)nc(C3CCN(C(=O)c4cnn(C)c4)C3)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-14-10-19(29-18-6-4-17(28-3)5-7-18)24-20(23-14)15-8-9-26(13-15)21(27)16-11-22-25(2)12-16/h4-7,10-12,15H,8-9,13H2,1-3H3
InChIKeyHLLWJVIDMIKMLV-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.95
Rot. Bonds5

About [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110270342) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID110270342
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOc1ccc(Oc2cc(C)nc(C3CCN(C(=O)c4cnn(C)c4)C3)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-14-10-19(29-18-6-4-17(28-3)5-7-18)24-20(23-14)15-8-9-26(13-15)21(27)16-11-22-25(2)12-16/h4-7,10-12,15H,8-9,13H2,1-3H3
InChIKeyHLLWJVIDMIKMLV-UHFFFAOYSA-N
XLogP2.95
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110270128
cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 95822246
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 124953187
1-[3-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110256190
[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95822714
cyclopropyl-[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 95843562
1-[3-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110256208
[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95843599
(6-amino-3-pyridinyl)-[3-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110270372
2-amino-2-methyl-1-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 95823280
4-[6-methyl-2-[1-(2-methylprop-2-enoyl)piperidin-3-yl]pyrimidin-4-yl]oxybenzamide
CID 175656198
[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 124994504

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 110270342) is [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is COc1ccc(Oc2cc(C)nc(C3CCN(C(=O)c4cnn(C)c4)C3)n2)cc1.
What is the InChIKey of [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HLLWJVIDMIKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-10-19(29-18-6-4-17(28-3)5-7-18)24-20(23-14)15-8-9-26(13-15)21(27)16-11-22-25(2)12-16/h4-7,10-12,15H,8-9,13H2,1-3H3.
What are the key properties of [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 393.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110270342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).