1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone

C22H26N6O — CID 122348463

IUPAC1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cn4cccc4)CC3)n2)cc1
InChIInChI=1S/C22H26N6O/c1-17-5-7-19(8-6-17)24-22-23-18(2)15-20(25-22)27-11-13-28(14-12-27)21(29)16-26-9-3-4-10-26/h3-10,15H,11-14,16H2,1-2H3,(H,23,24,25)
InChIKeyFYMVQXAEFGYCAV-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.99
Rot. Bonds5

About 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone

1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 122348463) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
PubChem CID122348463
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cn4cccc4)CC3)n2)cc1
InChIInChI=1S/C22H26N6O/c1-17-5-7-19(8-6-17)24-22-23-18(2)15-20(25-22)27-11-13-28(14-12-27)21(29)16-26-9-3-4-10-26/h3-10,15H,11-14,16H2,1-2H3,(H,23,24,25)
InChIKeyFYMVQXAEFGYCAV-UHFFFAOYSA-N
XLogP2.99
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone with MolForge

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Related Compounds

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
6-cyclopropyl-3-[2-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122348489
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348491
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122348395

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone?
The IUPAC name of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone (CID 122348463) is 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cn4cccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone?
The InChIKey is FYMVQXAEFGYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-17-5-7-19(8-6-17)24-22-23-18(2)15-20(25-22)27-11-13-28(14-12-27)21(29)16-26-9-3-4-10-26/h3-10,15H,11-14,16H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone?
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 390.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone is sourced from PubChem (CID 122348463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).