(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C26H28N4O4 — CID 6038132

IUPAC(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(CC)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C26H28N4O4/c1-4-19-9-11-21(12-10-19)34-25-22(26(32)30-14-6-8-18(3)23(30)29-25)16-20(17-27)24(31)28-13-7-15-33-5-2/h6,8-12,14,16H,4-5,7,13,15H2,1-3H3,(H,28,31)/b20-16+
InChIKeyJAPGBXIPGMMDPC-CAPFRKAQSA-N
MW460.53 g/mol
LogP3.81
Rot. Bonds10

About (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 6038132) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID6038132
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(CC)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C26H28N4O4/c1-4-19-9-11-21(12-10-19)34-25-22(26(32)30-14-6-8-18(3)23(30)29-25)16-20(17-27)24(31)28-13-7-15-33-5-2/h6,8-12,14,16H,4-5,7,13,15H2,1-3H3,(H,28,31)/b20-16+
InChIKeyJAPGBXIPGMMDPC-CAPFRKAQSA-N
XLogP3.81
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 3249790
2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 3880961
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-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3709158
2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3524645
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3944251
(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
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 4238478
2-cyano-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 4221234
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 6038132) is (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(CC)cc2)nc2c(C)cccn2c1=O.
What is the InChIKey of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is JAPGBXIPGMMDPC-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-19-9-11-21(12-10-19)34-25-22(26(32)30-14-6-8-18(3)23(30)29-25)16-20(17-27)24(31)28-13-7-15-33-5-2/h6,8-12,14,16H,4-5,7,13,15H2,1-3H3,(H,28,31)/b20-16+.
What are the key properties of (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 6038132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).