3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea

C14H19ClN6O — CID 118115647

IUPAC3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cnc(C#N)c(Cl)n1
InChIInChI=1S/C14H19ClN6O/c1-9-10(18-14(22)20(2)3)5-4-6-21(9)12-8-17-11(7-16)13(15)19-12/h8-10H,4-6H2,1-3H3,(H,18,22)/t9-,10-/m1/s1
InChIKeyKEFGEDKSBLIMJW-NXEZZACHSA-N
MW322.80 g/mol
LogP1.63
Rot. Bonds2

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

3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea (PubChem CID 118115647) has the molecular formula C14H19ClN6O and a molecular weight of 322.80 g/mol. Its IUPAC name is 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea
PubChem CID118115647
Molecular FormulaC14H19ClN6O
Molecular Weight322.80 g/mol
Exact Mass322.13
IUPAC Name3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cnc(C#N)c(Cl)n1
InChIInChI=1S/C14H19ClN6O/c1-9-10(18-14(22)20(2)3)5-4-6-21(9)12-8-17-11(7-16)13(15)19-12/h8-10H,4-6H2,1-3H3,(H,18,22)/t9-,10-/m1/s1
InChIKeyKEFGEDKSBLIMJW-NXEZZACHSA-N
XLogP1.63
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea (CID 118115647) is 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea is C[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cnc(C#N)c(Cl)n1.
What is the InChIKey of 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The InChIKey is KEFGEDKSBLIMJW-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19ClN6O/c1-9-10(18-14(22)20(2)3)5-4-6-21(9)12-8-17-11(7-16)13(15)19-12/h8-10H,4-6H2,1-3H3,(H,18,22)/t9-,10-/m1/s1.
What are the key properties of 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea?
3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea has a molecular weight of 322.80 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-(6-chloro-5-cyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 118115647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).