3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea

C13H19Cl2N5O — CID 118136148

IUPAC3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea
SMILESC[C@@H]1CCN(c2cnc(Cl)c(Cl)n2)C[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C13H19Cl2N5O/c1-8-4-5-20(7-9(8)17-13(21)19(2)3)10-6-16-11(14)12(15)18-10/h6,8-9H,4-5,7H2,1-3H3,(H,17,21)/t8-,9+/m1/s1
InChIKeyTWSBHFQXMRYGRM-BDAKNGLRSA-N
MW332.24 g/mol
LogP2.27
Rot. Bonds2

About 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea

3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea (PubChem CID 118136148) has the molecular formula C13H19Cl2N5O and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea
PubChem CID118136148
Molecular FormulaC13H19Cl2N5O
Molecular Weight332.24 g/mol
Exact Mass331.10
IUPAC Name3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea
SMILESC[C@@H]1CCN(c2cnc(Cl)c(Cl)n2)C[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C13H19Cl2N5O/c1-8-4-5-20(7-9(8)17-13(21)19(2)3)10-6-16-11(14)12(15)18-10/h6,8-9H,4-5,7H2,1-3H3,(H,17,21)/t8-,9+/m1/s1
InChIKeyTWSBHFQXMRYGRM-BDAKNGLRSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea (CID 118136148) is 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea is C[C@@H]1CCN(c2cnc(Cl)c(Cl)n2)C[C@@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea?
The InChIKey is TWSBHFQXMRYGRM-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H19Cl2N5O/c1-8-4-5-20(7-9(8)17-13(21)19(2)3)10-6-16-11(14)12(15)18-10/h6,8-9H,4-5,7H2,1-3H3,(H,17,21)/t8-,9+/m1/s1.
What are the key properties of 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea?
3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea has a molecular weight of 332.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 118136148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).