[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone

C22H29N5O — CID 171358620

IUPAC[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc(C)c2C)CC1
InChIInChI=1S/C22H29N5O/c1-16-8-4-5-9-19(16)21(28)26-14-12-25(13-15-26)20-17(2)18(3)23-22(24-20)27-10-6-7-11-27/h4-5,8-9H,6-7,10-15H2,1-3H3
InChIKeyMBJUFRKFBPNZAC-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.96
Rot. Bonds3

About [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone

[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 171358620) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID171358620
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc(C)c2C)CC1
InChIInChI=1S/C22H29N5O/c1-16-8-4-5-9-19(16)21(28)26-14-12-25(13-15-26)20-17(2)18(3)23-22(24-20)27-10-6-7-11-27/h4-5,8-9H,6-7,10-15H2,1-3H3
InChIKeyMBJUFRKFBPNZAC-UHFFFAOYSA-N
XLogP2.96
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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CID 23027679
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Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone (CID 171358620) is [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc(C)c2C)CC1.
What is the InChIKey of [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is MBJUFRKFBPNZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-8-4-5-9-19(16)21(28)26-14-12-25(13-15-26)20-17(2)18(3)23-22(24-20)27-10-6-7-11-27/h4-5,8-9H,6-7,10-15H2,1-3H3.
What are the key properties of [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone?
[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 379.51 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 171358620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).