2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide

C7H4ClFN4O — CID 170790838

IUPAC2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide
SMILESN#CCNC(=O)c1nc(Cl)ncc1F
InChIInChI=1S/C7H4ClFN4O/c8-7-12-3-4(9)5(13-7)6(14)11-2-1-10/h3H,2H2,(H,11,14)
InChIKeyKAHFCAGVZBXRHD-UHFFFAOYSA-N
MW214.59 g/mol
LogP0.52
Rot. Bonds2

About 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide

2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide (PubChem CID 170790838) has the molecular formula C7H4ClFN4O and a molecular weight of 214.59 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide
PubChem CID170790838
Molecular FormulaC7H4ClFN4O
Molecular Weight214.59 g/mol
Exact Mass214.01
IUPAC Name2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide
SMILESN#CCNC(=O)c1nc(Cl)ncc1F
InChIInChI=1S/C7H4ClFN4O/c8-7-12-3-4(9)5(13-7)6(14)11-2-1-10/h3H,2H2,(H,11,14)
InChIKeyKAHFCAGVZBXRHD-UHFFFAOYSA-N
XLogP0.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.59
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide (CID 170790838) is 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide is N#CCNC(=O)c1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide?
The InChIKey is KAHFCAGVZBXRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN4O/c8-7-12-3-4(9)5(13-7)6(14)11-2-1-10/h3H,2H2,(H,11,14).
What are the key properties of 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide?
2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide has a molecular weight of 214.59 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-5-fluoropyrimidine-4-carboxamide is sourced from PubChem (CID 170790838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).