4-chloro-1,4-dihydropyrimidine

C4H5ClN2 — CID 123185941

IUPAC4-chloro-1,4-dihydropyrimidine
SMILESClC1C=CNC=N1
InChIInChI=1S/C4H5ClN2/c5-4-1-2-6-3-7-4/h1-4H,(H,6,7)
InChIKeyVVZNXAUZTZIIIY-UHFFFAOYSA-N
MW116.55 g/mol
LogP0.70
Rot. Bonds

About 4-chloro-1,4-dihydropyrimidine

4-chloro-1,4-dihydropyrimidine (PubChem CID 123185941) has the molecular formula C4H5ClN2 and a molecular weight of 116.55 g/mol. Its IUPAC name is 4-chloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-chloro-1,4-dihydropyrimidine
PubChem CID123185941
Molecular FormulaC4H5ClN2
Molecular Weight116.55 g/mol
Exact Mass116.01
IUPAC Name4-chloro-1,4-dihydropyrimidine
SMILESClC1C=CNC=N1
InChIInChI=1S/C4H5ClN2/c5-4-1-2-6-3-7-4/h1-4H,(H,6,7)
InChIKeyVVZNXAUZTZIIIY-UHFFFAOYSA-N
XLogP0.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.55
LogP ≤ 50.70
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

1,4-Dihydropyrimidine
CID 5248048
7-chloro-1H-1,3-diazepine
CID 123826263
4-chloro-4-fluoro-1H-pyrimidine
CID 173586223
4,5-Dichloro-1,4-dihydropyrimidine
CID 90907997
4-Amino-2,4-dichloropyrimidine
CID 21996899
1,4-Dihydropyrimidin-4-amine
CID 55281263
CID 57456851
CID 57456851
2,4-Dichloro-1,4-dihydropyrimidine
CID 60076618
6,6-Dichloropyrimidine
CID 66619414
2-Chloro-1,4-dihydropyrimidine
CID 69180195
5-Chloro-1,4-dihydropyrimidine
CID 90718786
4,6-Dichloro-1,4-dihydropyrimidine
CID 118029282

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,4-dihydropyrimidine?
The IUPAC name of 4-chloro-1,4-dihydropyrimidine (CID 123185941) is 4-chloro-1,4-dihydropyrimidine.
What is the SMILES notation for 4-chloro-1,4-dihydropyrimidine?
The canonical SMILES for 4-chloro-1,4-dihydropyrimidine is ClC1C=CNC=N1.
What is the InChIKey of 4-chloro-1,4-dihydropyrimidine?
The InChIKey is VVZNXAUZTZIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2/c5-4-1-2-6-3-7-4/h1-4H,(H,6,7).
What are the key properties of 4-chloro-1,4-dihydropyrimidine?
4-chloro-1,4-dihydropyrimidine has a molecular weight of 116.55 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,4-dihydropyrimidine is sourced from PubChem (CID 123185941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).