2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide

C11H11ClN4O2 — CID 114584718

IUPAC2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C11H11ClN4O2/c12-8-5-10(18)16(6-9(17)14-4-3-13)11(15-8)7-1-2-7/h5,7H,1-2,4,6H2,(H,14,17)
InChIKeyNCXMOBKEGKYZMF-UHFFFAOYSA-N
MW266.69 g/mol
LogP0.41
Rot. Bonds4

About 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide

2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 114584718) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
PubChem CID114584718
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C11H11ClN4O2/c12-8-5-10(18)16(6-9(17)14-4-3-13)11(15-8)7-1-2-7/h5,7H,1-2,4,6H2,(H,14,17)
InChIKeyNCXMOBKEGKYZMF-UHFFFAOYSA-N
XLogP0.41
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (CID 114584718) is 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is N#CCNC(=O)Cn1c(C2CC2)nc(Cl)cc1=O.
What is the InChIKey of 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is NCXMOBKEGKYZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-8-5-10(18)16(6-9(17)14-4-3-13)11(15-8)7-1-2-7/h5,7H,1-2,4,6H2,(H,14,17).
What are the key properties of 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 266.69 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 114584718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).