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

C20H25N5O2 — CID 109367609

IUPAC4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1nc(NCCCc2ccccc2)cc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C20H25N5O2/c1-16-22-18(20(27)25-12-10-24(15-26)11-13-25)14-19(23-16)21-9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,22,23)
InChIKeyHGHJSISPTNEMCQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.74
Rot. Bonds7

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

4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109367609) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109367609
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1nc(NCCCc2ccccc2)cc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C20H25N5O2/c1-16-22-18(20(27)25-12-10-24(15-26)11-13-25)14-19(23-16)21-9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,22,23)
InChIKeyHGHJSISPTNEMCQ-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-phenylpropylamino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278771
4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109365992
4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367610
4-[2-(3-phenylpropylamino)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168852
N,2-dimethyl-N-phenyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109373533
2-methyl-N-phenyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109373529
2-methyl-N-(2-methylpropyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109362188
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367837
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
1-[4-[6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367835

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109367609) is 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is Cc1nc(NCCCc2ccccc2)cc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is HGHJSISPTNEMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-16-22-18(20(27)25-12-10-24(15-26)11-13-25)14-19(23-16)21-9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 367.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109367609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).