ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate

C29H22ClN3O4 — CID 11443641

IUPACethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)N2C=C(C(=O)c3ccccc3O)C=NC2=NC1c1ccccc1
InChIInChI=1S/C29H22ClN3O4/c1-2-37-28(36)24-25(18-8-4-3-5-9-18)32-29-31-16-20(27(35)22-10-6-7-11-23(22)34)17-33(29)26(24)19-12-14-21(30)15-13-19/h3-17,25,34H,2H2,1H3
InChIKeyHGJZDOKVXXYAIC-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.58
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate

ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 11443641) has the molecular formula C29H22ClN3O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate
PubChem CID11443641
Molecular FormulaC29H22ClN3O4
Molecular Weight511.97 g/mol
Exact Mass511.13
IUPAC Nameethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)N2C=C(C(=O)c3ccccc3O)C=NC2=NC1c1ccccc1
InChIInChI=1S/C29H22ClN3O4/c1-2-37-28(36)24-25(18-8-4-3-5-9-18)32-29-31-16-20(27(35)22-10-6-7-11-23(22)34)17-33(29)26(24)19-12-14-21(30)15-13-19/h3-17,25,34H,2H2,1H3
InChIKeyHGJZDOKVXXYAIC-UHFFFAOYSA-N
XLogP5.58
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl (2E)-2-[2-(4-chlorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]acetate
CID 134907929
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-amino-6-ethyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 167165962
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
CID 54510230
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl (2E)-2-ethylidene-5-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132563836
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
CID 20741909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate (CID 11443641) is ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2)N2C=C(C(=O)c3ccccc3O)C=NC2=NC1c1ccccc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is HGJZDOKVXXYAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4/c1-2-37-28(36)24-25(18-8-4-3-5-9-18)32-29-31-16-20(27(35)22-10-6-7-11-23(22)34)17-33(29)26(24)19-12-14-21(30)15-13-19/h3-17,25,34H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate?
ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 511.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-7-(2-hydroxybenzoyl)-2-phenyl-2H-pyrimido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 11443641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).