2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde

C18H20N4O3 — CID 87801234

IUPAC2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
SMILESCCOc1ccnc(N2CCN(C(=O)c3ccccc3C=O)CC2)n1
InChIInChI=1S/C18H20N4O3/c1-2-25-16-7-8-19-18(20-16)22-11-9-21(10-12-22)17(24)15-6-4-3-5-14(15)13-23/h3-8,13H,2,9-12H2,1H3
InChIKeyJGAOYYAIMKYTBY-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.65
Rot. Bonds5

About 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde

2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde (PubChem CID 87801234) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
PubChem CID87801234
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
SMILESCCOc1ccnc(N2CCN(C(=O)c3ccccc3C=O)CC2)n1
InChIInChI=1S/C18H20N4O3/c1-2-25-16-7-8-19-18(20-16)22-11-9-21(10-12-22)17(24)15-6-4-3-5-14(15)13-23/h3-8,13H,2,9-12H2,1H3
InChIKeyJGAOYYAIMKYTBY-UHFFFAOYSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86905430
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-(1-propylindol-2-yl)methanone
CID 86818532
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10156226
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
(3-ethoxynaphthalen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17458593
3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017762
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 60550194
[4-(4-propan-2-yloxypyrimidin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 22617926
1-[3-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one
CID 139009306
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905423

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde?
The IUPAC name of 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde (CID 87801234) is 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde?
The canonical SMILES for 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde is CCOc1ccnc(N2CCN(C(=O)c3ccccc3C=O)CC2)n1.
What is the InChIKey of 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde?
The InChIKey is JGAOYYAIMKYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-2-25-16-7-8-19-18(20-16)22-11-9-21(10-12-22)17(24)15-6-4-3-5-14(15)13-23/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde?
2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde has a molecular weight of 340.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 87801234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).