2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide

C26H28N4O5 — CID 3880961

IUPAC2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCOc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-17(2)34-14-6-12-28-24(31)19(16-27)15-22-25(35-21-10-8-20(33-4)9-11-21)29-23-18(3)7-5-13-30(23)26(22)32/h5,7-11,13,15,17H,6,12,14H2,1-4H3,(H,28,31)
InChIKeyXFSLOXQRUMOGDX-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.64
Rot. Bonds10

About 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide

2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide (PubChem CID 3880961) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
PubChem CID3880961
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCOc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-17(2)34-14-6-12-28-24(31)19(16-27)15-22-25(35-21-10-8-20(33-4)9-11-21)29-23-18(3)7-5-13-30(23)26(22)32/h5,7-11,13,15,17H,6,12,14H2,1-4H3,(H,28,31)
InChIKeyXFSLOXQRUMOGDX-UHFFFAOYSA-N
XLogP3.64
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
(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
(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
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)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2014495
2-cyano-N-ethyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4030312
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 6174506
2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 4669648
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838344
2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4014017
methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3851891

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The IUPAC name of 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) is 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide is COc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The InChIKey is XFSLOXQRUMOGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17(2)34-14-6-12-28-24(31)19(16-27)15-22-25(35-21-10-8-20(33-4)9-11-21)29-23-18(3)7-5-13-30(23)26(22)32/h5,7-11,13,15,17H,6,12,14H2,1-4H3,(H,28,31).
What are the key properties of 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide has a molecular weight of 476.53 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide is sourced from PubChem (CID 3880961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).