(1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H12ClFN4O — CID 59381771

IUPAC(1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C(Nc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H12ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t5-,6+,8?,9?/m0/s1
InChIKeyNEHLKISJRXQNDS-LNWAWGKBSA-N
MW282.71 g/mol
LogP1.36
Rot. Bonds3

About (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59381771) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID59381771
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name(1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C(Nc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H12ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t5-,6+,8?,9?/m0/s1
InChIKeyNEHLKISJRXQNDS-LNWAWGKBSA-N
XLogP1.36
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.36
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 (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59381771) is (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C(Nc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NEHLKISJRXQNDS-LNWAWGKBSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t5-,6+,8?,9?/m0/s1.
What are the key properties of (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 282.71 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59381771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).