N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide

C8H8N4O — CID 130662590

IUPACN-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NCC#N
InChIInChI=1S/C8H8N4O/c1-6-7(4-10-5-12-6)8(13)11-3-2-9/h4-5H,3H2,1H3,(H,11,13)
InChIKeyLXCVYMAVIYEFQX-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.04
Rot. Bonds2

About N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide

N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 130662590) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
PubChem CID130662590
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC NameN-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NCC#N
InChIInChI=1S/C8H8N4O/c1-6-7(4-10-5-12-6)8(13)11-3-2-9/h4-5H,3H2,1H3,(H,11,13)
InChIKeyLXCVYMAVIYEFQX-UHFFFAOYSA-N
XLogP0.04
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.04
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 N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide (CID 130662590) is N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is LXCVYMAVIYEFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6-7(4-10-5-12-6)8(13)11-3-2-9/h4-5H,3H2,1H3,(H,11,13).
What are the key properties of N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide?
N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 176.18 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 130662590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).