1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone

C21H28N6O — CID 112915082

IUPAC1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)CC1
InChIInChI=1S/C21H28N6O/c1-16-15-20(23-18-5-7-19(8-6-18)26-9-3-4-10-26)24-21(22-16)27-13-11-25(12-14-27)17(2)28/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,23,24)
InChIKeyINFGACUZBIHEMR-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.80
Rot. Bonds4

About 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 112915082) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID112915082
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)CC1
InChIInChI=1S/C21H28N6O/c1-16-15-20(23-18-5-7-19(8-6-18)26-9-3-4-10-26)24-21(22-16)27-13-11-25(12-14-27)17(2)28/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,23,24)
InChIKeyINFGACUZBIHEMR-UHFFFAOYSA-N
XLogP2.80
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
1-[4-[4-(3,4-dichloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915095
1-[4-[4-methyl-6-(3-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915025
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112923013
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915089
2-ethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 121090365
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121090382
4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914776
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 27477450
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 112915082) is 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)cc(Nc3ccc(N4CCCC4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is INFGACUZBIHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-16-15-20(23-18-5-7-19(8-6-18)26-9-3-4-10-26)24-21(22-16)27-13-11-25(12-14-27)17(2)28/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112915082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).