4,4,5-trichloro-1H-pyrimidine

C4H3Cl3N2 — CID 150190967

IUPAC4,4,5-trichloro-1H-pyrimidine
SMILESClC1=CNC=NC1(Cl)Cl
InChIInChI=1S/C4H3Cl3N2/c5-3-1-8-2-9-4(3,6)7/h1-2H,(H,8,9)
InChIKeyFNKVIGMQZUYUIM-UHFFFAOYSA-N
MW185.44 g/mol
LogP1.83
Rot. Bonds

About 4,4,5-trichloro-1H-pyrimidine

4,4,5-trichloro-1H-pyrimidine (PubChem CID 150190967) has the molecular formula C4H3Cl3N2 and a molecular weight of 185.44 g/mol. Its IUPAC name is 4,4,5-trichloro-1H-pyrimidine.

Molecular Properties

Compound Name4,4,5-trichloro-1H-pyrimidine
PubChem CID150190967
Molecular FormulaC4H3Cl3N2
Molecular Weight185.44 g/mol
Exact Mass183.94
IUPAC Name4,4,5-trichloro-1H-pyrimidine
SMILESClC1=CNC=NC1(Cl)Cl
InChIInChI=1S/C4H3Cl3N2/c5-3-1-8-2-9-4(3,6)7/h1-2H,(H,8,9)
InChIKeyFNKVIGMQZUYUIM-UHFFFAOYSA-N
XLogP1.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4,4-dichloro-5-fluoro-1H-pyrimidine
CID 150767066
4,5-Dichloro-1,4-dihydropyrimidine
CID 90907997
2,4,5-Trichloro-1,4-dihydropyrimidine
CID 19809821
6,6-Dichloropyrimidine
CID 66619414
5-Chloro-1,4-dihydropyrimidine
CID 90718786
2,4,4-trichloro-1H-pyrimidine
CID 153864743
2,5-Dichloro-1,4-dihydropyrimidine
CID 173049346

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trichloro-1H-pyrimidine?
The IUPAC name of 4,4,5-trichloro-1H-pyrimidine (CID 150190967) is 4,4,5-trichloro-1H-pyrimidine.
What is the SMILES notation for 4,4,5-trichloro-1H-pyrimidine?
The canonical SMILES for 4,4,5-trichloro-1H-pyrimidine is ClC1=CNC=NC1(Cl)Cl.
What is the InChIKey of 4,4,5-trichloro-1H-pyrimidine?
The InChIKey is FNKVIGMQZUYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3N2/c5-3-1-8-2-9-4(3,6)7/h1-2H,(H,8,9).
What are the key properties of 4,4,5-trichloro-1H-pyrimidine?
4,4,5-trichloro-1H-pyrimidine has a molecular weight of 185.44 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trichloro-1H-pyrimidine is sourced from PubChem (CID 150190967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).