2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C20H25N7O4 — CID 55591008

IUPAC2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncc([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C20H25N7O4/c1-25(20-21-12-17(27(29)30)19(24-20)23-15-2-3-15)13-18(28)22-14-4-6-16(7-5-14)26-8-10-31-11-9-26/h4-7,12,15H,2-3,8-11,13H2,1H3,(H,22,28)(H,21,23,24)
InChIKeyYIMXPQUMJJAYIS-UHFFFAOYSA-N
MW427.47 g/mol
LogP1.87
Rot. Bonds8

About 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 55591008) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID55591008
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncc([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C20H25N7O4/c1-25(20-21-12-17(27(29)30)19(24-20)23-15-2-3-15)13-18(28)22-14-4-6-16(7-5-14)26-8-10-31-11-9-26/h4-7,12,15H,2-3,8-11,13H2,1H3,(H,22,28)(H,21,23,24)
InChIKeyYIMXPQUMJJAYIS-UHFFFAOYSA-N
XLogP1.87
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 71915179
2-(4-acetyl-N-methyl-2-nitroanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 9181628
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
2-[[(1S)-1-cyclopropylethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 94825706
N-methyl-2-(4-methylpiperidin-1-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-nitrobenzamide
CID 55328483
2-[(4-ethyl-3-oxopyrazin-2-yl)-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 133447108
N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4-nitrobenzamide
CID 8960451
1-(cyclopropanecarbonyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 55630959
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 55591008) is 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncc([N+](=O)[O-])c(NC2CC2)n1.
What is the InChIKey of 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is YIMXPQUMJJAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-25(20-21-12-17(27(29)30)19(24-20)23-15-2-3-15)13-18(28)22-14-4-6-16(7-5-14)26-8-10-31-11-9-26/h4-7,12,15H,2-3,8-11,13H2,1H3,(H,22,28)(H,21,23,24).
What are the key properties of 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 427.47 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 55591008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).