N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide

C14H15N5O4 — CID 22537242

IUPACN-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
SMILESCCOc1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-3-23-14-12(19(21)22)13(15-8-16-14)18-11-6-4-10(5-7-11)17-9(2)20/h4-8H,3H2,1-2H3,(H,17,20)(H,15,16,18)
InChIKeyYJYJNBPXCARPDA-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.49
Rot. Bonds6

About N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide

N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 22537242) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID22537242
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC NameN-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
SMILESCCOc1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-3-23-14-12(19(21)22)13(15-8-16-14)18-11-6-4-10(5-7-11)17-9(2)20/h4-8H,3H2,1-2H3,(H,17,20)(H,15,16,18)
InChIKeyYJYJNBPXCARPDA-UHFFFAOYSA-N
XLogP2.49
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
N-[4-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 23480000
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23488211

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide (CID 22537242) is N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide is CCOc1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is YJYJNBPXCARPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-3-23-14-12(19(21)22)13(15-8-16-14)18-11-6-4-10(5-7-11)17-9(2)20/h4-8H,3H2,1-2H3,(H,17,20)(H,15,16,18).
What are the key properties of N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 317.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 22537242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).