(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide

C14H21N3O3 — CID 17491136

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H21N3O3/c1-10(2)7-8-15-12(18)6-5-11-9-16(3)14(20)17(4)13(11)19/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)/b6-5+
InChIKeyFMVJRAYGPIBKNP-AATRIKPKSA-N
MW279.34 g/mol
LogP0.26
Rot. Bonds5

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide (PubChem CID 17491136) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
PubChem CID17491136
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
SMILESCC(C)CCNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H21N3O3/c1-10(2)7-8-15-12(18)6-5-11-9-16(3)14(20)17(4)13(11)19/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)/b6-5+
InChIKeyFMVJRAYGPIBKNP-AATRIKPKSA-N
XLogP0.26
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
1,3-dimethyl-N-(3-methylbutyl)-2,4-dioxopyrimidine-5-carboxamide
CID 84557715
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 46531858
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(1S)-2-methyl-1-phenylpropyl]prop-2-enamide
CID 31356770
4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide
CID 167888960
(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 134063104
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 78906097
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33262160
(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 33217316

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide (CID 17491136) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide is CC(C)CCNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is FMVJRAYGPIBKNP-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)7-8-15-12(18)6-5-11-9-16(3)14(20)17(4)13(11)19/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)/b6-5+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 279.34 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 17491136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).