N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide

C23H23ClN6O2 — CID 71256360

IUPACN-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
SMILESCc1cn(-c2ccc(C=CC(=O)NN3CCCN(c4ccc(Cl)cc4)C3=O)nc2C)cn1
InChIInChI=1S/C23H23ClN6O2/c1-16-14-28(15-25-16)21-10-6-19(26-17(21)2)7-11-22(31)27-30-13-3-12-29(23(30)32)20-8-4-18(24)5-9-20/h4-11,14-15H,3,12-13H2,1-2H3,(H,27,31)
InChIKeyTYIBPOYWWRRZDI-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.91
Rot. Bonds5

About N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide

N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide (PubChem CID 71256360) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
PubChem CID71256360
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC NameN-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
SMILESCc1cn(-c2ccc(C=CC(=O)NN3CCCN(c4ccc(Cl)cc4)C3=O)nc2C)cn1
InChIInChI=1S/C23H23ClN6O2/c1-16-14-28(15-25-16)21-10-6-19(26-17(21)2)7-11-22(31)27-30-13-3-12-29(23(30)32)20-8-4-18(24)5-9-20/h4-11,14-15H,3,12-13H2,1-2H3,(H,27,31)
InChIKeyTYIBPOYWWRRZDI-UHFFFAOYSA-N
XLogP3.91
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide (CID 71256360) is N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide is Cc1cn(-c2ccc(C=CC(=O)NN3CCCN(c4ccc(Cl)cc4)C3=O)nc2C)cn1.
What is the InChIKey of N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide?
The InChIKey is TYIBPOYWWRRZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-16-14-28(15-25-16)21-10-6-19(26-17(21)2)7-11-22(31)27-30-13-3-12-29(23(30)32)20-8-4-18(24)5-9-20/h4-11,14-15H,3,12-13H2,1-2H3,(H,27,31).
What are the key properties of N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide?
N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide has a molecular weight of 450.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 71256360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).