(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C28H30N4O4 — CID 2011749

IUPAC(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c(Oc3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C28H30N4O4/c1-18-7-5-13-32-24(18)31-26(36-21-11-9-20(10-12-21)28(2,3)4)23(27(32)34)15-19(16-29)25(33)30-17-22-8-6-14-35-22/h5,7,9-13,15,22H,6,8,14,17H2,1-4H3,(H,30,33)/b19-15+/t22-/m1/s1
InChIKeyDAZPKAXZXMYAPF-JIKIWWBOSA-N
MW486.57 g/mol
LogP4.29
Rot. Bonds6

About (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 2011749) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID2011749
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c(Oc3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C28H30N4O4/c1-18-7-5-13-32-24(18)31-26(36-21-11-9-20(10-12-21)28(2,3)4)23(27(32)34)15-19(16-29)25(33)30-17-22-8-6-14-35-22/h5,7,9-13,15,22H,6,8,14,17H2,1-4H3,(H,30,33)/b19-15+/t22-/m1/s1
InChIKeyDAZPKAXZXMYAPF-JIKIWWBOSA-N
XLogP4.29
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
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 (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3703881
2-cyano-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3726040
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5038280
2-cyano-N-ethyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4030312
2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3449971
N-benzyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 5218541
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-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3380416
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 3254314
(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6297987
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3944251
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 2011749) is (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c(Oc3ccc(C(C)(C)C)cc3)nc12.
What is the InChIKey of (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is DAZPKAXZXMYAPF-JIKIWWBOSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18-7-5-13-32-24(18)31-26(36-21-11-9-20(10-12-21)28(2,3)4)23(27(32)34)15-19(16-29)25(33)30-17-22-8-6-14-35-22/h5,7,9-13,15,22H,6,8,14,17H2,1-4H3,(H,30,33)/b19-15+/t22-/m1/s1.
What are the key properties of (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 486.57 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 2011749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).