2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea

C10H13N5O3 — CID 83116004

IUPAC2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
SMILESNC(=O)NCCNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C10H13N5O3/c11-5-3-8-7(15-10(17)18-8)4-6(5)13-1-2-14-9(12)16/h3-4,13H,1-2,11H2,(H,15,17)(H3,12,14,16)
InChIKeyMBWUXHKPNMRPBV-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.22
Rot. Bonds4

About 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea

2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea (PubChem CID 83116004) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
PubChem CID83116004
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
SMILESNC(=O)NCCNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C10H13N5O3/c11-5-3-8-7(15-10(17)18-8)4-6(5)13-1-2-14-9(12)16/h3-4,13H,1-2,11H2,(H,15,17)(H3,12,14,16)
InChIKeyMBWUXHKPNMRPBV-UHFFFAOYSA-N
XLogP-0.22
TPSA139.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
CID 106308875
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
2-(2-amino-5-bromo-4-fluoroanilino)ethylurea
CID 116736207
2-(2-amino-5-fluoro-4-iodoanilino)ethylurea
CID 83115916
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425229

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea?
The IUPAC name of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea (CID 83116004) is 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea.
What is the SMILES notation for 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea?
The canonical SMILES for 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea is NC(=O)NCCNc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea?
The InChIKey is MBWUXHKPNMRPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c11-5-3-8-7(15-10(17)18-8)4-6(5)13-1-2-14-9(12)16/h3-4,13H,1-2,11H2,(H,15,17)(H3,12,14,16).
What are the key properties of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea?
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea has a molecular weight of 251.25 g/mol, XLogP of -0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea is sourced from PubChem (CID 83116004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).