(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H14Cl2N4O — CID 87330193

IUPAC(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNC(=O)[C@H]1[C@@H](Nc2nc(Cl)ncc2Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H14Cl2N4O/c1-16-12(20)9-6-2-3-7(4-6)10(9)18-11-8(14)5-17-13(15)19-11/h2-3,5-7,9-10H,4H2,1H3,(H,16,20)(H,17,18,19)/t6-,7+,9+,10-/m0/s1
InChIKeyFNMIHMOULSZKPU-WDQPUEAGSA-N
MW313.19 g/mol
LogP2.13
Rot. Bonds3

About (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 87330193) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID87330193
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNC(=O)[C@H]1[C@@H](Nc2nc(Cl)ncc2Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H14Cl2N4O/c1-16-12(20)9-6-2-3-7(4-6)10(9)18-11-8(14)5-17-13(15)19-11/h2-3,5-7,9-10H,4H2,1H3,(H,16,20)(H,17,18,19)/t6-,7+,9+,10-/m0/s1
InChIKeyFNMIHMOULSZKPU-WDQPUEAGSA-N
XLogP2.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 87330193) is (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CNC(=O)[C@H]1[C@@H](Nc2nc(Cl)ncc2Cl)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is FNMIHMOULSZKPU-WDQPUEAGSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-16-12(20)9-6-2-3-7(4-6)10(9)18-11-8(14)5-17-13(15)19-11/h2-3,5-7,9-10H,4H2,1H3,(H,16,20)(H,17,18,19)/t6-,7+,9+,10-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 87330193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).