4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde

C21H30N6O — CID 112914804

IUPAC4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2cc(C)nc(N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C21H30N6O/c1-5-26(6-2)18-7-8-19(16(3)13-18)23-20-14-17(4)22-21(24-20)27-11-9-25(15-28)10-12-27/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeySLKWWQHGGCWEKZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.96
Rot. Bonds7

About 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112914804) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112914804
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2cc(C)nc(N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C21H30N6O/c1-5-26(6-2)18-7-8-19(16(3)13-18)23-20-14-17(4)22-21(24-20)27-11-9-25(15-28)10-12-27/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeySLKWWQHGGCWEKZ-UHFFFAOYSA-N
XLogP2.96
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.96
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]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
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
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914801
4-N,4-N-diethyl-1-N-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 112909556
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157
1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 112961452
N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112914764
4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914652
4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914776
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302967
4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914664

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112914804) is 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is CCN(CC)c1ccc(Nc2cc(C)nc(N3CCN(C=O)CC3)n2)c(C)c1.
What is the InChIKey of 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is SLKWWQHGGCWEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-5-26(6-2)18-7-8-19(16(3)13-18)23-20-14-17(4)22-21(24-20)27-11-9-25(15-28)10-12-27/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of 4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 382.51 g/mol, XLogP of 2.96, 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]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).