2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide

C12H14ClFN4O — CID 88987089

IUPAC2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide
SMILESNC(=O)C[C@@H]1C=C[C@H](CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H14ClFN4O/c13-12-17-6-9(14)11(18-12)16-5-8-2-1-7(3-8)4-10(15)19/h1-2,6-8H,3-5H2,(H2,15,19)(H,16,17,18)/t7-,8+/m1/s1
InChIKeyYNBFQYINHNDKQM-SFYZADRCSA-N
MW284.72 g/mol
LogP1.75
Rot. Bonds5

About 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide

2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide (PubChem CID 88987089) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide
PubChem CID88987089
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide
SMILESNC(=O)C[C@@H]1C=C[C@H](CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H14ClFN4O/c13-12-17-6-9(14)11(18-12)16-5-8-2-1-7(3-8)4-10(15)19/h1-2,6-8H,3-5H2,(H2,15,19)(H,16,17,18)/t7-,8+/m1/s1
InChIKeyYNBFQYINHNDKQM-SFYZADRCSA-N
XLogP1.75
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide?
The IUPAC name of 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide (CID 88987089) is 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide.
What is the SMILES notation for 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide?
The canonical SMILES for 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide is NC(=O)C[C@@H]1C=C[C@H](CNc2nc(Cl)ncc2F)C1.
What is the InChIKey of 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide?
The InChIKey is YNBFQYINHNDKQM-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c13-12-17-6-9(14)11(18-12)16-5-8-2-1-7(3-8)4-10(15)19/h1-2,6-8H,3-5H2,(H2,15,19)(H,16,17,18)/t7-,8+/m1/s1.
What are the key properties of 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide?
2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide has a molecular weight of 284.72 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclopent-2-en-1-yl]acetamide is sourced from PubChem (CID 88987089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).