4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C18H21N5O2 — CID 109254305

IUPAC4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(CNc2ncc(C(=O)N3CCN(C=O)CC3)cn2)c1
InChIInChI=1S/C18H21N5O2/c1-14-3-2-4-15(9-14)10-19-18-20-11-16(12-21-18)17(25)23-7-5-22(13-24)6-8-23/h2-4,9,11-13H,5-8,10H2,1H3,(H,19,20,21)
InChIKeyROOFHSMBLNEHFI-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.31
Rot. Bonds5

About 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109254305) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID109254305
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(CNc2ncc(C(=O)N3CCN(C=O)CC3)cn2)c1
InChIInChI=1S/C18H21N5O2/c1-14-3-2-4-15(9-14)10-19-18-20-11-16(12-21-18)17(25)23-7-5-22(13-24)6-8-23/h2-4,9,11-13H,5-8,10H2,1H3,(H,19,20,21)
InChIKeyROOFHSMBLNEHFI-UHFFFAOYSA-N
XLogP1.31
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.31
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

[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
2,3-dihydroindol-1-yl-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]methanone
CID 109255992
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254373
2-[(3-methylphenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109255987
1-[4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254606
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
[4-(3-methylphenyl)piperazin-1-yl]-[2-(2-methylpropylamino)pyrimidin-5-yl]methanone
CID 109248684
N-[(2-fluorophenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255942
(4-ethylpiperazin-1-yl)-[5-[(3-methylphenyl)methylamino]-3-pyridinyl]methanone
CID 109230416
4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155000
2-(4-formylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 108995714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 109254305) is 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is Cc1cccc(CNc2ncc(C(=O)N3CCN(C=O)CC3)cn2)c1.
What is the InChIKey of 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is ROOFHSMBLNEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-14-3-2-4-15(9-14)10-19-18-20-11-16(12-21-18)17(25)23-7-5-22(13-24)6-8-23/h2-4,9,11-13H,5-8,10H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 339.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109254305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).