N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide

C9H9IN4O2 — CID 66310996

IUPACN-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
SMILESN#CCCNC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C9H9IN4O2/c10-7-4-12-6-14(9(7)16)5-8(15)13-3-1-2-11/h4,6H,1,3,5H2,(H,13,15)
InChIKeyBKEVHWOVWJCMGU-UHFFFAOYSA-N
MW332.10 g/mol
LogP-0.12
Rot. Bonds4

About N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide

N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide (PubChem CID 66310996) has the molecular formula C9H9IN4O2 and a molecular weight of 332.10 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
PubChem CID66310996
Molecular FormulaC9H9IN4O2
Molecular Weight332.10 g/mol
Exact Mass331.98
IUPAC NameN-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
SMILESN#CCCNC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C9H9IN4O2/c10-7-4-12-6-14(9(7)16)5-8(15)13-3-1-2-11/h4,6H,1,3,5H2,(H,13,15)
InChIKeyBKEVHWOVWJCMGU-UHFFFAOYSA-N
XLogP-0.12
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide (CID 66310996) is N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide is N#CCCNC(=O)Cn1cncc(I)c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide?
The InChIKey is BKEVHWOVWJCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O2/c10-7-4-12-6-14(9(7)16)5-8(15)13-3-1-2-11/h4,6H,1,3,5H2,(H,13,15).
What are the key properties of N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide?
N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 332.10 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 66310996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).