2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

C20H24ClN7O4 — CID 21080924

IUPAC2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2nc(Nc3ccc(Cl)cc3)ncc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C20H24ClN7O4/c21-15-1-3-16(4-2-15)23-20-22-13-17(28(30)31)19(24-20)27-7-5-25(6-8-27)14-18(29)26-9-11-32-12-10-26/h1-4,13H,5-12,14H2,(H,22,23,24)
InChIKeyZJDLBFGAIVHPTR-UHFFFAOYSA-N
MW461.91 g/mol
LogP1.76
Rot. Bonds6

About 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 21080924) has the molecular formula C20H24ClN7O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID21080924
Molecular FormulaC20H24ClN7O4
Molecular Weight461.91 g/mol
Exact Mass461.16
IUPAC Name2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2nc(Nc3ccc(Cl)cc3)ncc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C20H24ClN7O4/c21-15-1-3-16(4-2-15)23-20-22-13-17(28(30)31)19(24-20)27-7-5-25(6-8-27)14-18(29)26-9-11-32-12-10-26/h1-4,13H,5-12,14H2,(H,22,23,24)
InChIKeyZJDLBFGAIVHPTR-UHFFFAOYSA-N
XLogP1.76
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 21080924) is 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN(c2nc(Nc3ccc(Cl)cc3)ncc2[N+](=O)[O-])CC1)N1CCOCC1.
What is the InChIKey of 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is ZJDLBFGAIVHPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O4/c21-15-1-3-16(4-2-15)23-20-22-13-17(28(30)31)19(24-20)27-7-5-25(6-8-27)14-18(29)26-9-11-32-12-10-26/h1-4,13H,5-12,14H2,(H,22,23,24).
What are the key properties of 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 461.91 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 21080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).