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

C25H26N4O4 — CID 6297987

IUPAC(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C25H26N4O4/c1-4-32-14-6-12-27-23(30)19(16-26)15-21-24(33-20-10-8-17(2)9-11-20)28-22-18(3)7-5-13-29(22)25(21)31/h5,7-11,13,15H,4,6,12,14H2,1-3H3,(H,27,30)/b19-15+
InChIKeyHMYMMJUDNSWESG-XDJHFCHBSA-N
MW446.51 g/mol
LogP3.55
Rot. Bonds9

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

(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 6297987) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID6297987
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C25H26N4O4/c1-4-32-14-6-12-27-23(30)19(16-26)15-21-24(33-20-10-8-17(2)9-11-20)28-22-18(3)7-5-13-29(22)25(21)31/h5,7-11,13,15H,4,6,12,14H2,1-3H3,(H,27,30)/b19-15+
InChIKeyHMYMMJUDNSWESG-XDJHFCHBSA-N
XLogP3.55
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.55
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-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6038132
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-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-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 3880961
2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4014017
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2011581
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
methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3851891
2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3380416
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
2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3709158

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O.
What is the InChIKey of (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is HMYMMJUDNSWESG-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-32-14-6-12-27-23(30)19(16-26)15-21-24(33-20-10-8-17(2)9-11-20)28-22-18(3)7-5-13-29(22)25(21)31/h5,7-11,13,15H,4,6,12,14H2,1-3H3,(H,27,30)/b19-15+.
What are the key properties of (E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 3.55, 9 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-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 6297987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).