1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea

C17H23N5O2 — CID 97089114

IUPAC1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea
SMILESCOc1ccccc1[C@@H](C)N(C)C(=O)NCCNc1cnccn1
InChIInChI=1S/C17H23N5O2/c1-13(14-6-4-5-7-15(14)24-3)22(2)17(23)21-11-10-20-16-12-18-8-9-19-16/h4-9,12-13H,10-11H2,1-3H3,(H,19,20)(H,21,23)/t13-/m1/s1
InChIKeyLYQABHPKEXRTNE-CYBMUJFWSA-N
MW329.40 g/mol
LogP2.30
Rot. Bonds7

About 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea

1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea (PubChem CID 97089114) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea
PubChem CID97089114
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea
SMILESCOc1ccccc1[C@@H](C)N(C)C(=O)NCCNc1cnccn1
InChIInChI=1S/C17H23N5O2/c1-13(14-6-4-5-7-15(14)24-3)22(2)17(23)21-11-10-20-16-12-18-8-9-19-16/h4-9,12-13H,10-11H2,1-3H3,(H,19,20)(H,21,23)/t13-/m1/s1
InChIKeyLYQABHPKEXRTNE-CYBMUJFWSA-N
XLogP2.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea (CID 97089114) is 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea is COc1ccccc1[C@@H](C)N(C)C(=O)NCCNc1cnccn1.
What is the InChIKey of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The InChIKey is LYQABHPKEXRTNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13(14-6-4-5-7-15(14)24-3)22(2)17(23)21-11-10-20-16-12-18-8-9-19-16/h4-9,12-13H,10-11H2,1-3H3,(H,19,20)(H,21,23)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea?
1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea has a molecular weight of 329.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea is sourced from PubChem (CID 97089114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).