3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea

C17H26N4O — CID 164632331

IUPAC3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea
SMILESCN(CCc1cnccn1)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1
InChIInChI=1S/C17H26N4O/c1-21(10-7-16-12-18-8-9-19-16)17(22)20-15-4-2-3-14(11-15)13-5-6-13/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyBTIOUZLGSJRHIY-CABCVRRESA-N
MW302.42 g/mol
LogP2.63
Rot. Bonds5

About 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea

3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea (PubChem CID 164632331) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea.

Molecular Properties

Compound Name3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea
PubChem CID164632331
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea
SMILESCN(CCc1cnccn1)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1
InChIInChI=1S/C17H26N4O/c1-21(10-7-16-12-18-8-9-19-16)17(22)20-15-4-2-3-14(11-15)13-5-6-13/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyBTIOUZLGSJRHIY-CABCVRRESA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea?
The IUPAC name of 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea (CID 164632331) is 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea.
What is the SMILES notation for 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea?
The canonical SMILES for 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea is CN(CCc1cnccn1)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1.
What is the InChIKey of 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea?
The InChIKey is BTIOUZLGSJRHIY-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N4O/c1-21(10-7-16-12-18-8-9-19-16)17(22)20-15-4-2-3-14(11-15)13-5-6-13/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,22)/t14-,15+/m1/s1.
What are the key properties of 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea?
3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea has a molecular weight of 302.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-cyclopropylcyclohexyl]-1-methyl-1-(2-pyrazin-2-ylethyl)urea is sourced from PubChem (CID 164632331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).