[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone

C21H25F2N5O — CID 171357414

IUPAC[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H25F2N5O/c1-15-5-3-4-6-17(15)19(29)27-11-9-26(10-12-27)18-13-16(2)24-20(25-18)28-8-7-21(22,23)14-28/h3-6,13H,7-12,14H2,1-2H3
InChIKeyMMWACXSMRWAKJQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.90
Rot. Bonds3

About [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone

[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 171357414) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID171357414
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H25F2N5O/c1-15-5-3-4-6-17(15)19(29)27-11-9-26(10-12-27)18-13-16(2)24-20(25-18)28-8-7-21(22,23)14-28/h3-6,13H,7-12,14H2,1-2H3
InChIKeyMMWACXSMRWAKJQ-UHFFFAOYSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone (CID 171357414) is [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCC(F)(F)C2)n1.
What is the InChIKey of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is MMWACXSMRWAKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-15-5-3-4-6-17(15)19(29)27-11-9-26(10-12-27)18-13-16(2)24-20(25-18)28-8-7-21(22,23)14-28/h3-6,13H,7-12,14H2,1-2H3.
What are the key properties of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 401.46 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 171357414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).