1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea

C13H13N4O3- — CID 163182359

IUPAC1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(N([O-])O)cc1
InChIInChI=1S/C13H13N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8,19H,9H2,(H2,15,16,18)/q-1
InChIKeyLMVKTZFEASNLET-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.10
Rot. Bonds4

About 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 163182359) has the molecular formula C13H13N4O3- and a molecular weight of 273.27 g/mol. Its IUPAC name is 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID163182359
Molecular FormulaC13H13N4O3-
Molecular Weight273.27 g/mol
Exact Mass273.10
IUPAC Name1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(N([O-])O)cc1
InChIInChI=1S/C13H13N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8,19H,9H2,(H2,15,16,18)/q-1
InChIKeyLMVKTZFEASNLET-UHFFFAOYSA-N
XLogP2.10
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 89307162

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 163182359) is 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(N([O-])O)cc1.
What is the InChIKey of 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LMVKTZFEASNLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8,19H,9H2,(H2,15,16,18)/q-1.
What are the key properties of 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 273.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 163182359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).