[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H30N6O — CID 122339501

IUPAC[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(N(C)C)c3)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C22H30N6O/c1-17-15-20(24-22(23-17)28-9-4-5-10-28)26-11-13-27(14-12-26)21(29)18-7-6-8-19(16-18)25(2)3/h6-8,15-16H,4-5,9-14H2,1-3H3
InChIKeyYOOKAHGUWLDGSM-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.41
Rot. Bonds4

About [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122339501) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122339501
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(N(C)C)c3)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C22H30N6O/c1-17-15-20(24-22(23-17)28-9-4-5-10-28)26-11-13-27(14-12-26)21(29)18-7-6-8-19(16-18)25(2)3/h6-8,15-16H,4-5,9-14H2,1-3H3
InChIKeyYOOKAHGUWLDGSM-UHFFFAOYSA-N
XLogP2.41
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524
[4-(dimethylamino)phenyl]-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333542
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122333095
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122339806
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333254
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 27477571
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122339501) is [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3cccc(N(C)C)c3)CC2)nc(N2CCCC2)n1.
What is the InChIKey of [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is YOOKAHGUWLDGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-17-15-20(24-22(23-17)28-9-4-5-10-28)26-11-13-27(14-12-26)21(29)18-7-6-8-19(16-18)25(2)3/h6-8,15-16H,4-5,9-14H2,1-3H3.
What are the key properties of [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122339501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).