[4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone

C21H27N5O2 — CID 171349993

IUPAC[4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2cc(CO)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C21H27N5O2/c1-16-6-2-3-7-18(16)20(28)25-12-10-24(11-13-25)19-14-17(15-27)22-21(23-19)26-8-4-5-9-26/h2-3,6-7,14,27H,4-5,8-13,15H2,1H3
InChIKeyPGSAHPCHKRYDGK-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.84
Rot. Bonds4

About [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone

[4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 171349993) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID171349993
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2cc(CO)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C21H27N5O2/c1-16-6-2-3-7-18(16)20(28)25-12-10-24(11-13-25)19-14-17(15-27)22-21(23-19)26-8-4-5-9-26/h2-3,6-7,14,27H,4-5,8-13,15H2,1H3
InChIKeyPGSAHPCHKRYDGK-UHFFFAOYSA-N
XLogP1.84
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone (CID 171349993) is [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCN(c2cc(CO)nc(N3CCCC3)n2)CC1.
What is the InChIKey of [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is PGSAHPCHKRYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16-6-2-3-7-18(16)20(28)25-12-10-24(11-13-25)19-14-17(15-27)22-21(23-19)26-8-4-5-9-26/h2-3,6-7,14,27H,4-5,8-13,15H2,1H3.
What are the key properties of [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
[4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 171349993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).