2H-pyrimidine-1-carbonitrile

C5H5N3 — CID 23287905

IUPAC2H-pyrimidine-1-carbonitrile
SMILESN#CN1C=CC=NC1
InChIInChI=1S/C5H5N3/c6-4-8-3-1-2-7-5-8/h1-3H,5H2
InChIKeyBFKYQYMHJANOTR-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.33
Rot. Bonds

About 2H-pyrimidine-1-carbonitrile

2H-pyrimidine-1-carbonitrile (PubChem CID 23287905) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 2H-pyrimidine-1-carbonitrile.

Molecular Properties

Compound Name2H-pyrimidine-1-carbonitrile
PubChem CID23287905
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name2H-pyrimidine-1-carbonitrile
SMILESN#CN1C=CC=NC1
InChIInChI=1S/C5H5N3/c6-4-8-3-1-2-7-5-8/h1-3H,5H2
InChIKeyBFKYQYMHJANOTR-UHFFFAOYSA-N
XLogP0.33
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1,2-dihydropyrimidine-2-thione
CID 15607797
3-Mercaptopyrimidine
CID 20462918
N-(1-Methyl-2(1H)-pyrimidinylidene)methanamine
CID 21719087
Pyrimidine, 2-ethylimino-1,2-dihydro-1-methyl-
CID 89030559
Dihydropyrimidine
CID 1056
Dihydropyrimidinamin
CID 5231612
Dihydropyrimidinecarbonitrile
CID 17882608
3-Hydroxypyrimidine
CID 18952381
Chlorodihydro-pyrimidine
CID 18968877
1-Methylpyrimidine
CID 18974088
Pyrimidine, 1,2-dihydro-2-methylene-(9CI)
CID 21458438
N,S-dimethyl-dihydropyrimidine
CID 22604951

Frequently Asked Questions

What is the IUPAC name of 2H-pyrimidine-1-carbonitrile?
The IUPAC name of 2H-pyrimidine-1-carbonitrile (CID 23287905) is 2H-pyrimidine-1-carbonitrile.
What is the SMILES notation for 2H-pyrimidine-1-carbonitrile?
The canonical SMILES for 2H-pyrimidine-1-carbonitrile is N#CN1C=CC=NC1.
What is the InChIKey of 2H-pyrimidine-1-carbonitrile?
The InChIKey is BFKYQYMHJANOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c6-4-8-3-1-2-7-5-8/h1-3H,5H2.
What are the key properties of 2H-pyrimidine-1-carbonitrile?
2H-pyrimidine-1-carbonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimidine-1-carbonitrile is sourced from PubChem (CID 23287905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).