(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile

C20H22N4O5 — CID 9334776

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1cc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC
InChIInChI=1S/C20H22N4O5/c1-5-8-29-15-10-12(6-7-14(15)28-4)9-13(11-21)17(25)16-18(22)23(2)20(27)24(3)19(16)26/h6-7,9-10H,5,8,22H2,1-4H3/b13-9+
InChIKeyKPCMWJOAUWXHCI-UKTHLTGXSA-N
MW398.42 g/mol
LogP1.25
Rot. Bonds7

About (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile (PubChem CID 9334776) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
PubChem CID9334776
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1cc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC
InChIInChI=1S/C20H22N4O5/c1-5-8-29-15-10-12(6-7-14(15)28-4)9-13(11-21)17(25)16-18(22)23(2)20(27)24(3)19(16)26/h6-7,9-10H,5,8,22H2,1-4H3/b13-9+
InChIKeyKPCMWJOAUWXHCI-UKTHLTGXSA-N
XLogP1.25
TPSA129.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 9334735
(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 52644357
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 9334772
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 9334556
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 9334504
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile (CID 9334776) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile is CCCOc1cc(/C=C(\C#N)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC.
What is the InChIKey of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
The InChIKey is KPCMWJOAUWXHCI-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-8-29-15-10-12(6-7-14(15)28-4)9-13(11-21)17(25)16-18(22)23(2)20(27)24(3)19(16)26/h6-7,9-10H,5,8,22H2,1-4H3/b13-9+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile has a molecular weight of 398.42 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9334776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).