4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide

C19H22ClFN4O4 — CID 170084456

IUPAC4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide
SMILESC=C(CC(C)C(=O)Nc1ncc(OC)cn1)NC(=O)CO/C=C/C=C(/Cl)C(=C)F
InChIInChI=1S/C19H22ClFN4O4/c1-12(18(27)25-19-22-9-15(28-4)10-23-19)8-13(2)24-17(26)11-29-7-5-6-16(20)14(3)21/h5-7,9-10,12H,2-3,8,11H2,1,4H3,(H,24,26)(H,22,23,25,27)/b7-5+,16-6+
InChIKeyYFYKSSXQPZWXHP-YNNHOZKOSA-N
MW424.86 g/mol
LogP3.22
Rot. Bonds11

About 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide

4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide (PubChem CID 170084456) has the molecular formula C19H22ClFN4O4 and a molecular weight of 424.86 g/mol. Its IUPAC name is 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide.

Molecular Properties

Compound Name4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide
PubChem CID170084456
Molecular FormulaC19H22ClFN4O4
Molecular Weight424.86 g/mol
Exact Mass424.13
IUPAC Name4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide
SMILESC=C(CC(C)C(=O)Nc1ncc(OC)cn1)NC(=O)CO/C=C/C=C(/Cl)C(=C)F
InChIInChI=1S/C19H22ClFN4O4/c1-12(18(27)25-19-22-9-15(28-4)10-23-19)8-13(2)24-17(26)11-29-7-5-6-16(20)14(3)21/h5-7,9-10,12H,2-3,8,11H2,1,4H3,(H,24,26)(H,22,23,25,27)/b7-5+,16-6+
InChIKeyYFYKSSXQPZWXHP-YNNHOZKOSA-N
XLogP3.22
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide with MolForge

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Related Compounds

2-bromo-N-(5-methoxypyrimidin-2-yl)propanamide
CID 4658979
ethyl N-(5-methoxypyrimidin-2-yl)carbamate
CID 4159152
3,3,3-trifluoro-N-(5-methoxypyrimidin-2-yl)-2,2-dimethylpropanamide
CID 146142879
1-[1-(2-bromophenyl)ethyl]-3-(5-methoxypyrimidin-2-yl)urea
CID 119040647
N-(3-ethylpentan-2-yl)-5-methoxypyrimidin-2-amine
CID 114600609
2-[(5-methoxypyrimidin-2-yl)amino]-3-methylbutanamide
CID 106345974
4-[(5-methoxypyrimidin-2-yl)carbamoylamino]butanoic acid
CID 122092499
1-[(5-methoxypyrimidin-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 114600677
2-chloro-N-[4-[(5-methoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 132531856
5-methoxy-N-(3-methylbutyl)pyrimidin-2-amine
CID 114600318
4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122092507
N-[5-[2-(tert-butylamino)-1-hydroxyethyl]pyrimidin-2-yl]-2-methylpropanamide
CID 19979333

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide?
The IUPAC name of 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide (CID 170084456) is 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide.
What is the SMILES notation for 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide?
The canonical SMILES for 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide is C=C(CC(C)C(=O)Nc1ncc(OC)cn1)NC(=O)CO/C=C/C=C(/Cl)C(=C)F.
What is the InChIKey of 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide?
The InChIKey is YFYKSSXQPZWXHP-YNNHOZKOSA-N. The full InChI is InChI=1S/C19H22ClFN4O4/c1-12(18(27)25-19-22-9-15(28-4)10-23-19)8-13(2)24-17(26)11-29-7-5-6-16(20)14(3)21/h5-7,9-10,12H,2-3,8,11H2,1,4H3,(H,24,26)(H,22,23,25,27)/b7-5+,16-6+.
What are the key properties of 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide?
4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide has a molecular weight of 424.86 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1E,3E)-4-chloro-5-fluorohexa-1,3,5-trienoxy]acetyl]amino]-N-(5-methoxypyrimidin-2-yl)-2-methylpent-4-enamide is sourced from PubChem (CID 170084456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).