[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C17H21ClN4O5 — CID 24677761

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)C1=O
InChIInChI=1S/C17H21ClN4O5/c1-4-17(5-2)15(25)22(16(26)21-17)9-13(23)27-10(3)14(24)20-12-7-6-11(18)8-19-12/h6-8,10H,4-5,9H2,1-3H3,(H,21,26)(H,19,20,24)
InChIKeyDMBAMTCPEIVEDK-UHFFFAOYSA-N
MW396.83 g/mol
LogP1.72
Rot. Bonds7

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 24677761) has the molecular formula C17H21ClN4O5 and a molecular weight of 396.83 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID24677761
Molecular FormulaC17H21ClN4O5
Molecular Weight396.83 g/mol
Exact Mass396.12
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)C1=O
InChIInChI=1S/C17H21ClN4O5/c1-4-17(5-2)15(25)22(16(26)21-17)9-13(23)27-10(3)14(24)20-12-7-6-11(18)8-19-12/h6-8,10H,4-5,9H2,1-3H3,(H,21,26)(H,19,20,24)
InChIKeyDMBAMTCPEIVEDK-UHFFFAOYSA-N
XLogP1.72
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 24677761) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)C1=O.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is DMBAMTCPEIVEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5/c1-4-17(5-2)15(25)22(16(26)21-17)9-13(23)27-10(3)14(24)20-12-7-6-11(18)8-19-12/h6-8,10H,4-5,9H2,1-3H3,(H,21,26)(H,19,20,24).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 396.83 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 24677761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).