methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C28H24N4O3 — CID 3784446

IUPACmethyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C28H24N4O3/c1-20-10-9-15-32-25(20)30-26(24(27(32)33)16-23(17-29)28(34)35-2)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22/h3-16H,18-19H2,1-2H3
InChIKeyYAWVSQDEZDHIAQ-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.29
Rot. Bonds7

About methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 3784446) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID3784446
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Namemethyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C28H24N4O3/c1-20-10-9-15-32-25(20)30-26(24(27(32)33)16-23(17-29)28(34)35-2)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22/h3-16H,18-19H2,1-2H3
InChIKeyYAWVSQDEZDHIAQ-UHFFFAOYSA-N
XLogP4.29
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate with MolForge

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Related Compounds

2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3777821
methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3851891
methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 7740271
N-benzyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 5218541
2-cyano-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 3737589
2-cyano-N-methyl-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3839007
2-cyano-N-ethyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4030312
(E)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2014495
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 18838438
2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4014017
2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3873843

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 3784446) is methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is COC(=O)C(C#N)=Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O.
What is the InChIKey of methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is YAWVSQDEZDHIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-20-10-9-15-32-25(20)30-26(24(27(32)33)16-23(17-29)28(34)35-2)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22/h3-16H,18-19H2,1-2H3.
What are the key properties of methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 464.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 3784446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).