3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea

C17H17N5O4 — CID 112522804

IUPAC3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc(C(=O)n2c(=O)oc3c(N)cccc32)ccn1
InChIInChI=1S/C17H17N5O4/c1-21(2)16(24)20-9-11-8-10(6-7-19-11)15(23)22-13-5-3-4-12(18)14(13)26-17(22)25/h3-8H,9,18H2,1-2H3,(H,20,24)
InChIKeyNXYIWTWNIOOMBE-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.03
Rot. Bonds3

About 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea

3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea (PubChem CID 112522804) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea
PubChem CID112522804
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc(C(=O)n2c(=O)oc3c(N)cccc32)ccn1
InChIInChI=1S/C17H17N5O4/c1-21(2)16(24)20-9-11-8-10(6-7-19-11)15(23)22-13-5-3-4-12(18)14(13)26-17(22)25/h3-8H,9,18H2,1-2H3,(H,20,24)
InChIKeyNXYIWTWNIOOMBE-UHFFFAOYSA-N
XLogP1.03
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(6-amino-2-methylbenzimidazole-1-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea
CID 112523740
ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112525915
3-[[4-(2,3-dihydroindole-1-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea
CID 112532223
3-[[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]methyl]-1,1-dimethylurea
CID 112531945
3-[[4-[3-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]methyl]-1,1-dimethylurea
CID 112532014
N-[2-(dimethylamino)ethyl]-2-[(dimethylcarbamoylamino)methyl]pyridine-4-carboxamide
CID 112520177
6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
CID 112522920
2-[(dimethylcarbamoylamino)methyl]-N-(2-methylphenyl)pyridine-4-carboxamide
CID 112520469
methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate
CID 112531632
2-[(dimethylcarbamoylamino)methyl]-N-[2-(3-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 112529514
2-[(dimethylcarbamoylamino)methyl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyridine-4-carboxamide
CID 112522991
2-[(dimethylcarbamoylamino)methyl]-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 112524647

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea (CID 112522804) is 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cc(C(=O)n2c(=O)oc3c(N)cccc32)ccn1.
What is the InChIKey of 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea?
The InChIKey is NXYIWTWNIOOMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-21(2)16(24)20-9-11-8-10(6-7-19-11)15(23)22-13-5-3-4-12(18)14(13)26-17(22)25/h3-8H,9,18H2,1-2H3,(H,20,24).
What are the key properties of 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea?
3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea has a molecular weight of 355.35 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(7-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 112522804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).