(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C17H28N4O3 — CID 59687252

IUPAC(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCC(C)(C)NCCNC(=O)/C=C/c1cn(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O3/c1-16(2,3)19-10-9-18-13(22)8-7-12-11-21(17(4,5)6)15(24)20-14(12)23/h7-8,11,19H,9-10H2,1-6H3,(H,18,22)(H,20,23,24)/b8-7+
InChIKeyMJVLZYQSUULKAB-BQYQJAHWSA-N
MW336.44 g/mol
LogP0.81
Rot. Bonds5

About (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 59687252) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID59687252
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCC(C)(C)NCCNC(=O)/C=C/c1cn(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O3/c1-16(2,3)19-10-9-18-13(22)8-7-12-11-21(17(4,5)6)15(24)20-14(12)23/h7-8,11,19H,9-10H2,1-6H3,(H,18,22)(H,20,23,24)/b8-7+
InChIKeyMJVLZYQSUULKAB-BQYQJAHWSA-N
XLogP0.81
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 59687252) is (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is CC(C)(C)NCCNC(=O)/C=C/c1cn(C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is MJVLZYQSUULKAB-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-16(2,3)19-10-9-18-13(22)8-7-12-11-21(17(4,5)6)15(24)20-14(12)23/h7-8,11,19H,9-10H2,1-6H3,(H,18,22)(H,20,23,24)/b8-7+.
What are the key properties of (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 336.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 59687252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).