(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C22H29N5O — CID 18566524

IUPAC(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-16-12-17(2)14-19(13-16)21(28)26-8-10-27(11-9-26)22-23-18(3)15-20(24-22)25-6-4-5-7-25/h12-15H,4-11H2,1-3H3
InChIKeyMESLSTIDQCBQHK-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.96
Rot. Bonds3

About (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 18566524) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID18566524
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-16-12-17(2)14-19(13-16)21(28)26-8-10-27(11-9-26)22-23-18(3)15-20(24-22)25-6-4-5-7-25/h12-15H,4-11H2,1-3H3
InChIKeyMESLSTIDQCBQHK-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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Related Compounds

1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122339806
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122333095
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 27477571
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 18566518
[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339501
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122333070
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339514

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 18566524) is (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is MESLSTIDQCBQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-12-17(2)14-19(13-16)21(28)26-8-10-27(11-9-26)22-23-18(3)15-20(24-22)25-6-4-5-7-25/h12-15H,4-11H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]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 (3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 18566524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).