4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C18H21N5O2 — CID 109326469

IUPAC4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(Nc2nc(C)cc(C(=O)N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C18H21N5O2/c1-13-4-3-5-15(10-13)20-18-19-14(2)11-16(21-18)17(25)23-8-6-22(12-24)7-9-23/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyFWKUNZMGFQGPBD-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.75
Rot. Bonds4

About 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109326469) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109326469
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(Nc2nc(C)cc(C(=O)N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C18H21N5O2/c1-13-4-3-5-15(10-13)20-18-19-14(2)11-16(21-18)17(25)23-8-6-22(12-24)7-9-23/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyFWKUNZMGFQGPBD-UHFFFAOYSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(4-formylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326521
4-[2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326475
4-[2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326479
4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186970
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334024
(2-anilino-6-methylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109326196
4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109321194
[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325954
N,6-dimethyl-2-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109334890
2-(4-formylpiperazine-1-carbonyl)-N-(3-methylphenyl)pyridine-4-carboxamide
CID 109084786
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109326469) is 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is Cc1cccc(Nc2nc(C)cc(C(=O)N3CCN(C=O)CC3)n2)c1.
What is the InChIKey of 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is FWKUNZMGFQGPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-4-3-5-15(10-13)20-18-19-14(2)11-16(21-18)17(25)23-8-6-22(12-24)7-9-23/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 339.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109326469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).