N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide

C13H13N5O3 — CID 102922503

IUPACN-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide
SMILESN/C(COc1ccc(NC(=O)c2cncnc2)cc1)=N/O
InChIInChI=1S/C13H13N5O3/c14-12(18-20)7-21-11-3-1-10(2-4-11)17-13(19)9-5-15-8-16-6-9/h1-6,8,20H,7H2,(H2,14,18)(H,17,19)
InChIKeySSTNXNHDKKVGLY-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.85
Rot. Bonds5

About N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide

N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide (PubChem CID 102922503) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide
PubChem CID102922503
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide
SMILESN/C(COc1ccc(NC(=O)c2cncnc2)cc1)=N/O
InChIInChI=1S/C13H13N5O3/c14-12(18-20)7-21-11-3-1-10(2-4-11)17-13(19)9-5-15-8-16-6-9/h1-6,8,20H,7H2,(H2,14,18)(H,17,19)
InChIKeySSTNXNHDKKVGLY-UHFFFAOYSA-N
XLogP0.85
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide
CID 102921815
N-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]-5-methylfuran-3-carboxamide
CID 114822665
N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide
CID 106855744
N-[4-(2-amino-2-hydroxyiminoethoxy)phenyl]-2-methoxyacetamide
CID 61277783
N-(4-aminophenyl)pyrimidine-5-carboxamide
CID 102921228
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562
N-[4-(2-amino-2-oxoethoxy)phenyl]-6-bromopyridine-3-carboxamide
CID 66464099
propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
N-(4-acetylphenyl)pyrimidine-5-carboxamide
CID 110466848
N-[4-(2-hydroxyethyl)phenyl]pyrimidine-5-carboxamide
CID 104627400
4-(2-amino-2-oxoethoxy)-N-phenylbenzamide
CID 27166758
N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 110466850

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide (CID 102922503) is N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide is N/C(COc1ccc(NC(=O)c2cncnc2)cc1)=N/O.
What is the InChIKey of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide?
The InChIKey is SSTNXNHDKKVGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c14-12(18-20)7-21-11-3-1-10(2-4-11)17-13(19)9-5-15-8-16-6-9/h1-6,8,20H,7H2,(H2,14,18)(H,17,19).
What are the key properties of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide?
N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide has a molecular weight of 287.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).