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

C19H31N5O3 — CID 59687281

IUPAC(E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide
SMILESCC(=O)Nc1nc(=O)n(C(C)(C)C)cc1/C=C/C(=O)NCCNC(C)(C)C
InChIInChI=1S/C19H31N5O3/c1-13(25)22-16-14(12-24(17(27)23-16)19(5,6)7)8-9-15(26)20-10-11-21-18(2,3)4/h8-9,12,21H,10-11H2,1-7H3,(H,20,26)(H,22,23,25,27)/b9-8+
InChIKeyFRACSSVVFBCUMP-CMDGGOBGSA-N
MW377.49 g/mol
LogP1.47
Rot. Bonds6

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

(E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide (PubChem CID 59687281) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide
PubChem CID59687281
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name(E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide
SMILESCC(=O)Nc1nc(=O)n(C(C)(C)C)cc1/C=C/C(=O)NCCNC(C)(C)C
InChIInChI=1S/C19H31N5O3/c1-13(25)22-16-14(12-24(17(27)23-16)19(5,6)7)8-9-15(26)20-10-11-21-18(2,3)4/h8-9,12,21H,10-11H2,1-7H3,(H,20,26)(H,22,23,25,27)/b9-8+
InChIKeyFRACSSVVFBCUMP-CMDGGOBGSA-N
XLogP1.47
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide with MolForge

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Related Compounds

1-Allyl-N-ethyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 706411
N,1-Diethyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 706437
N-Ethyl-2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 706454
N,1-Diallyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3151325
N-Allyl-1-ethyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3151352
1-Sec-butyl-N-ethyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 3151503
N-ethyl-6-imino-13-methyl-2-oxo-7-(prop-2-en-1-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 706412
2-imino-8-methyl-5-oxo-N,1-di(prop-2-en-1-yl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 2930242
(2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidin-3-yl))-N-prop-2-enylcarboxamide
CID 3151361
N-ethyl-6-imino-11-methyl-2-oxo-7-(propan-2-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 962180
N-ethyl-6-imino-13-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077497
N-ethyl-6-imino-13-methyl-2-oxo-7-(propan-2-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1080187

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide (CID 59687281) is (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide is CC(=O)Nc1nc(=O)n(C(C)(C)C)cc1/C=C/C(=O)NCCNC(C)(C)C.
What is the InChIKey of (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide?
The InChIKey is FRACSSVVFBCUMP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-13(25)22-16-14(12-24(17(27)23-16)19(5,6)7)8-9-15(26)20-10-11-21-18(2,3)4/h8-9,12,21H,10-11H2,1-7H3,(H,20,26)(H,22,23,25,27)/b9-8+.
What are the key properties of (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide?
(E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamido-1-tert-butyl-2-oxopyrimidin-5-yl)-N-[2-(tert-butylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 59687281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).