4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde

C12H15ClN4O2 — CID 66368769

IUPAC4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
SMILESCC(=O)N1CCCN(c2ncnc(Cl)c2C=O)CC1
InChIInChI=1S/C12H15ClN4O2/c1-9(19)16-3-2-4-17(6-5-16)12-10(7-18)11(13)14-8-15-12/h7-8H,2-6H2,1H3
InChIKeyACVSNPPONSXPTG-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.00
Rot. Bonds2

About 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde

4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde (PubChem CID 66368769) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
PubChem CID66368769
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
SMILESCC(=O)N1CCCN(c2ncnc(Cl)c2C=O)CC1
InChIInChI=1S/C12H15ClN4O2/c1-9(19)16-3-2-4-17(6-5-16)12-10(7-18)11(13)14-8-15-12/h7-8H,2-6H2,1H3
InChIKeyACVSNPPONSXPTG-UHFFFAOYSA-N
XLogP1.00
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde (CID 66368769) is 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde is CC(=O)N1CCCN(c2ncnc(Cl)c2C=O)CC1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is ACVSNPPONSXPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-9(19)16-3-2-4-17(6-5-16)12-10(7-18)11(13)14-8-15-12/h7-8H,2-6H2,1H3.
What are the key properties of 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde?
4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 282.73 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).