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

C14H16Cl2N4O — CID 87330339

IUPAC(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](Nc2nc(Cl)ncc2Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H16Cl2N4O/c1-20(2)13(21)10-7-3-4-8(5-7)11(10)18-12-9(15)6-17-14(16)19-12/h3-4,6-8,10-11H,5H2,1-2H3,(H,17,18,19)/t7-,8+,10+,11-/m0/s1
InChIKeyIPCICTHCHKDQDZ-URPMGSGRSA-N
MW327.22 g/mol
LogP2.47
Rot. Bonds3

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

(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 87330339) has the molecular formula C14H16Cl2N4O and a molecular weight of 327.22 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID87330339
Molecular FormulaC14H16Cl2N4O
Molecular Weight327.22 g/mol
Exact Mass326.07
IUPAC Name(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](Nc2nc(Cl)ncc2Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H16Cl2N4O/c1-20(2)13(21)10-7-3-4-8(5-7)11(10)18-12-9(15)6-17-14(16)19-12/h3-4,6-8,10-11H,5H2,1-2H3,(H,17,18,19)/t7-,8+,10+,11-/m0/s1
InChIKeyIPCICTHCHKDQDZ-URPMGSGRSA-N
XLogP2.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
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,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 87330339) is (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[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,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(C)C(=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,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IPCICTHCHKDQDZ-URPMGSGRSA-N. The full InChI is InChI=1S/C14H16Cl2N4O/c1-20(2)13(21)10-7-3-4-8(5-7)11(10)18-12-9(15)6-17-14(16)19-12/h3-4,6-8,10-11H,5H2,1-2H3,(H,17,18,19)/t7-,8+,10+,11-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 327.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 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,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 87330339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).