(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide

C19H26F3N5O7 — CID 87172321

IUPAC(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
SMILESCN(CCNC(=O)/C=C/c1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3N5O7/c1-26(7-5-24-17(32)19(20,21)22)6-4-23-14(30)3-2-11-9-27(18(33)25-16(11)31)15-8-12(29)13(10-28)34-15/h2-3,9,12-13,15,28-29H,4-8,10H2,1H3,(H,23,30)(H,24,32)(H,25,31,33)/b3-2+/t12?,13-,15-/m0/s1
InChIKeyGZPRXCNSCFZREN-WVEBTWFWSA-N
MW493.44 g/mol
LogP-2.08
Rot. Bonds10

About (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide

(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide (PubChem CID 87172321) has the molecular formula C19H26F3N5O7 and a molecular weight of 493.44 g/mol. Its IUPAC name is (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
PubChem CID87172321
Molecular FormulaC19H26F3N5O7
Molecular Weight493.44 g/mol
Exact Mass493.18
IUPAC Name(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
SMILESCN(CCNC(=O)/C=C/c1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3N5O7/c1-26(7-5-24-17(32)19(20,21)22)6-4-23-14(30)3-2-11-9-27(18(33)25-16(11)31)15-8-12(29)13(10-28)34-15/h2-3,9,12-13,15,28-29H,4-8,10H2,1H3,(H,23,30)(H,24,32)(H,25,31,33)/b3-2+/t12?,13-,15-/m0/s1
InChIKeyGZPRXCNSCFZREN-WVEBTWFWSA-N
XLogP-2.08
TPSA165.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
2,2,2-trifluoro-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57282848
(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
CID 15484915
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
(E)-3-[1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
CID 173475709
5-hept-1-enyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67117306
ethane;5-ethenyl-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169131202
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide (CID 87172321) is (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide is CN(CCNC(=O)/C=C/c1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide?
The InChIKey is GZPRXCNSCFZREN-WVEBTWFWSA-N. The full InChI is InChI=1S/C19H26F3N5O7/c1-26(7-5-24-17(32)19(20,21)22)6-4-23-14(30)3-2-11-9-27(18(33)25-16(11)31)15-8-12(29)13(10-28)34-15/h2-3,9,12-13,15,28-29H,4-8,10H2,1H3,(H,23,30)(H,24,32)(H,25,31,33)/b3-2+/t12?,13-,15-/m0/s1.
What are the key properties of (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide?
(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide has a molecular weight of 493.44 g/mol, XLogP of -2.08, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 87172321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).