2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde

C19H18ClN5O3 — CID 145298259

IUPAC2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde
SMILESCC(=O)N1CC(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N(CC=O)C4)n2)C1
InChIInChI=1S/C19H18ClN5O3/c1-11(27)25-9-14(10-25)22-19-21-7-16(20)17(23-19)12-2-3-13-8-24(4-5-26)18(28)15(13)6-12/h2-3,5-7,14H,4,8-10H2,1H3,(H,21,22,23)
InChIKeyQCMDMZXMFDICIZ-UHFFFAOYSA-N
MW399.84 g/mol
LogP1.59
Rot. Bonds5

About 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde

2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde (PubChem CID 145298259) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde
PubChem CID145298259
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde
SMILESCC(=O)N1CC(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N(CC=O)C4)n2)C1
InChIInChI=1S/C19H18ClN5O3/c1-11(27)25-9-14(10-25)22-19-21-7-16(20)17(23-19)12-2-3-13-8-24(4-5-26)18(28)15(13)6-12/h2-3,5-7,14H,4,8-10H2,1H3,(H,21,22,23)
InChIKeyQCMDMZXMFDICIZ-UHFFFAOYSA-N
XLogP1.59
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde?
The IUPAC name of 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde (CID 145298259) is 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde is CC(=O)N1CC(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N(CC=O)C4)n2)C1.
What is the InChIKey of 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde?
The InChIKey is QCMDMZXMFDICIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-11(27)25-9-14(10-25)22-19-21-7-16(20)17(23-19)12-2-3-13-8-24(4-5-26)18(28)15(13)6-12/h2-3,5-7,14H,4,8-10H2,1H3,(H,21,22,23).
What are the key properties of 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde?
2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde has a molecular weight of 399.84 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetaldehyde is sourced from PubChem (CID 145298259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).