4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde

C20H28N6O — CID 112888796

IUPAC4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2ccnc(N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C20H28N6O/c1-4-25(5-2)17-6-7-18(16(3)14-17)22-19-8-9-21-20(23-19)26-12-10-24(15-27)11-13-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,22,23)
InChIKeyMFXWMPACCWUUFV-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.65
Rot. Bonds7

About 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112888796) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112888796
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2ccnc(N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C20H28N6O/c1-4-25(5-2)17-6-7-18(16(3)14-17)22-19-8-9-21-20(23-19)26-12-10-24(15-27)11-13-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,22,23)
InChIKeyMFXWMPACCWUUFV-UHFFFAOYSA-N
XLogP2.65
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804
1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 25158236
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302967
4-N,4-N-diethyl-2-methyl-1-N-[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]benzene-1,4-diamine
CID 112946118
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902163
1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 112961452
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-propylpyrimidine-2,4-diamine
CID 112881982
N-(2,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898510
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890511
N-(2,4-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898168
[2-[4-(diethylamino)-2-methylanilino]-4-pyridinyl]-morpholin-4-ylmethanone
CID 109167377

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112888796) is 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde is CCN(CC)c1ccc(Nc2ccnc(N3CCN(C=O)CC3)n2)c(C)c1.
What is the InChIKey of 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is MFXWMPACCWUUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-25(5-2)17-6-7-18(16(3)14-17)22-19-8-9-21-20(23-19)26-12-10-24(15-27)11-13-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 368.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).