3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide

C15H15N5O3 — CID 51078811

IUPAC3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCNc3ncccn3)ccc2N1
InChIInChI=1S/C15H15N5O3/c21-13-9-23-12-8-10(2-3-11(12)20-13)14(22)16-6-7-19-15-17-4-1-5-18-15/h1-5,8H,6-7,9H2,(H,16,22)(H,20,21)(H,17,18,19)
InChIKeyZSDHKAQLZRSLJE-UHFFFAOYSA-N
MW313.32 g/mol
LogP0.65
Rot. Bonds5

About 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide

3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 51078811) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
PubChem CID51078811
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCNc3ncccn3)ccc2N1
InChIInChI=1S/C15H15N5O3/c21-13-9-23-12-8-10(2-3-11(12)20-13)14(22)16-6-7-19-15-17-4-1-5-18-15/h1-5,8H,6-7,9H2,(H,16,22)(H,20,21)(H,17,18,19)
InChIKeyZSDHKAQLZRSLJE-UHFFFAOYSA-N
XLogP0.65
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 32645005
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30248954
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115643325
3-oxo-N-(1H-pyrazol-5-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 61393673
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27708277
N-(1H-imidazol-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55027632
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55972511
3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzoxazine-7-carboxamide
CID 30483275
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47007811

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide (CID 51078811) is 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCCNc3ncccn3)ccc2N1.
What is the InChIKey of 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is ZSDHKAQLZRSLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-13-9-23-12-8-10(2-3-11(12)20-13)14(22)16-6-7-19-15-17-4-1-5-18-15/h1-5,8H,6-7,9H2,(H,16,22)(H,20,21)(H,17,18,19).
What are the key properties of 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide?
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 51078811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).