benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H27ClN4O3 — CID 89204626

IUPACbenzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=C/C=N/c1ccc(C2NC(=O)NC(CCc3ccccc3Cl)=C2C(=O)OCc2ccccc2)cc1N
InChIInChI=1S/C29H27ClN4O3/c1-2-16-32-24-14-13-21(17-23(24)31)27-26(28(35)37-18-19-8-4-3-5-9-19)25(33-29(36)34-27)15-12-20-10-6-7-11-22(20)30/h2-11,13-14,16-17,27H,1,12,15,18,31H2,(H2,33,34,36)/b32-16+
InChIKeyHQGKWVKNXCDNMU-KPGMTVGESA-N
MW515.01 g/mol
LogP5.79
Rot. Bonds9

About benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 89204626) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID89204626
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Namebenzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=C/C=N/c1ccc(C2NC(=O)NC(CCc3ccccc3Cl)=C2C(=O)OCc2ccccc2)cc1N
InChIInChI=1S/C29H27ClN4O3/c1-2-16-32-24-14-13-21(17-23(24)31)27-26(28(35)37-18-19-8-4-3-5-9-19)25(33-29(36)34-27)15-12-20-10-6-7-11-22(20)30/h2-11,13-14,16-17,27H,1,12,15,18,31H2,(H2,33,34,36)/b32-16+
InChIKeyHQGKWVKNXCDNMU-KPGMTVGESA-N
XLogP5.79
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 89204626) is benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=C/C=N/c1ccc(C2NC(=O)NC(CCc3ccccc3Cl)=C2C(=O)OCc2ccccc2)cc1N.
What is the InChIKey of benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HQGKWVKNXCDNMU-KPGMTVGESA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-2-16-32-24-14-13-21(17-23(24)31)27-26(28(35)37-18-19-8-4-3-5-9-19)25(33-29(36)34-27)15-12-20-10-6-7-11-22(20)30/h2-11,13-14,16-17,27H,1,12,15,18,31H2,(H2,33,34,36)/b32-16+.
What are the key properties of benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 515.01 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-amino-4-(prop-2-enylideneamino)phenyl]-6-[2-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 89204626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).