[3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol

C21H29N3O — CID 56739359

IUPAC[3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol
SMILESCc1ccccc1CC1(CO)CCCN(c2ncncc2C(C)C)C1
InChIInChI=1S/C21H29N3O/c1-16(2)19-12-22-15-23-20(19)24-10-6-9-21(13-24,14-25)11-18-8-5-4-7-17(18)3/h4-5,7-8,12,15-16,25H,6,9-11,13-14H2,1-3H3
InChIKeyVTEMKXVVYCYQBL-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.73
Rot. Bonds5

About [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol

[3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol (PubChem CID 56739359) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol
PubChem CID56739359
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name[3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol
SMILESCc1ccccc1CC1(CO)CCCN(c2ncncc2C(C)C)C1
InChIInChI=1S/C21H29N3O/c1-16(2)19-12-22-15-23-20(19)24-10-6-9-21(13-24,14-25)11-18-8-5-4-7-17(18)3/h4-5,7-8,12,15-16,25H,6,9-11,13-14H2,1-3H3
InChIKeyVTEMKXVVYCYQBL-UHFFFAOYSA-N
XLogP3.73
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol (CID 56739359) is [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol is Cc1ccccc1CC1(CO)CCCN(c2ncncc2C(C)C)C1.
What is the InChIKey of [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol?
The InChIKey is VTEMKXVVYCYQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16(2)19-12-22-15-23-20(19)24-10-6-9-21(13-24,14-25)11-18-8-5-4-7-17(18)3/h4-5,7-8,12,15-16,25H,6,9-11,13-14H2,1-3H3.
What are the key properties of [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol?
[3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol has a molecular weight of 339.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylphenyl)methyl]-1-(5-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 56739359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).