3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one

C16H12ClN5O — CID 171933641

IUPAC3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one
SMILESO=C1C(Cl)C(c2cccnc2)N1Nc1ncnc2ccccc12
InChIInChI=1S/C16H12ClN5O/c17-13-14(10-4-3-7-18-8-10)22(16(13)23)21-15-11-5-1-2-6-12(11)19-9-20-15/h1-9,13-14H,(H,19,20,21)
InChIKeyWZJFPSSOYZGUET-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.54
Rot. Bonds3

About 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one

3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one (PubChem CID 171933641) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one
PubChem CID171933641
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one
SMILESO=C1C(Cl)C(c2cccnc2)N1Nc1ncnc2ccccc12
InChIInChI=1S/C16H12ClN5O/c17-13-14(10-4-3-7-18-8-10)22(16(13)23)21-15-11-5-1-2-6-12(11)19-9-20-15/h1-9,13-14H,(H,19,20,21)
InChIKeyWZJFPSSOYZGUET-UHFFFAOYSA-N
XLogP2.54
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one?
The IUPAC name of 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one (CID 171933641) is 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one.
What is the SMILES notation for 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one?
The canonical SMILES for 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one is O=C1C(Cl)C(c2cccnc2)N1Nc1ncnc2ccccc12.
What is the InChIKey of 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one?
The InChIKey is WZJFPSSOYZGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c17-13-14(10-4-3-7-18-8-10)22(16(13)23)21-15-11-5-1-2-6-12(11)19-9-20-15/h1-9,13-14H,(H,19,20,21).
What are the key properties of 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one?
3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one has a molecular weight of 325.76 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pyridin-3-yl-1-(quinazolin-4-ylamino)azetidin-2-one is sourced from PubChem (CID 171933641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).