3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one

C24H16ClN3O3 — CID 135445641

IUPAC3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=C(C(/C=N/c1cnc2ccc(Cl)cn2c1=O)=C(/O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16ClN3O3/c25-18-11-12-21-27-14-20(24(31)28(21)15-18)26-13-19(22(29)16-7-3-1-4-8-16)23(30)17-9-5-2-6-10-17/h1-15,29H/b22-19+,26-13+
InChIKeyVUJKHHWNTLAQTC-KGRNHAKISA-N
MW429.86 g/mol
LogP4.90
Rot. Bonds5

About 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one

3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 135445641) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID135445641
Molecular FormulaC24H16ClN3O3
Molecular Weight429.86 g/mol
Exact Mass429.09
IUPAC Name3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=C(C(/C=N/c1cnc2ccc(Cl)cn2c1=O)=C(/O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16ClN3O3/c25-18-11-12-21-27-14-20(24(31)28(21)15-18)26-13-19(22(29)16-7-3-1-4-8-16)23(30)17-9-5-2-6-10-17/h1-15,29H/b22-19+,26-13+
InChIKeyVUJKHHWNTLAQTC-KGRNHAKISA-N
XLogP4.90
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 135445641) is 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one is O=C(C(/C=N/c1cnc2ccc(Cl)cn2c1=O)=C(/O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VUJKHHWNTLAQTC-KGRNHAKISA-N. The full InChI is InChI=1S/C24H16ClN3O3/c25-18-11-12-21-27-14-20(24(31)28(21)15-18)26-13-19(22(29)16-7-3-1-4-8-16)23(30)17-9-5-2-6-10-17/h1-15,29H/b22-19+,26-13+.
What are the key properties of 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one?
3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 429.86 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135445641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).