N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

C22H22N4O5 — CID 121106637

IUPACN-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIInChI=1S/C22H22N4O5/c1-2-31-19-9-5-17(6-10-19)20-14-22(28)25(15-24-20)12-11-23-21(27)13-16-3-7-18(8-4-16)26(29)30/h3-10,14-15H,2,11-13H2,1H3,(H,23,27)
InChIKeyNKARGTDCXLPNHE-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.58
Rot. Bonds9

About N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 121106637) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
PubChem CID121106637
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIInChI=1S/C22H22N4O5/c1-2-31-19-9-5-17(6-10-19)20-14-22(28)25(15-24-20)12-11-23-21(27)13-16-3-7-18(8-4-16)26(29)30/h3-10,14-15H,2,11-13H2,1H3,(H,23,27)
InChIKeyNKARGTDCXLPNHE-UHFFFAOYSA-N
XLogP2.58
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 121106541
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121119206
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 121106620
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 121106800
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515797
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-phenylbutanamide
CID 121106619
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-naphthalen-2-yloxyacetamide
CID 121106546
2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 121106801
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(3-methoxyphenoxy)acetamide
CID 121106664
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 121106549

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (CID 121106637) is N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is CCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)cn2)cc1.
What is the InChIKey of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is NKARGTDCXLPNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-2-31-19-9-5-17(6-10-19)20-14-22(28)25(15-24-20)12-11-23-21(27)13-16-3-7-18(8-4-16)26(29)30/h3-10,14-15H,2,11-13H2,1H3,(H,23,27).
What are the key properties of N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 121106637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).