4,5-dichloro-1,4-dihydropyrimidine

C4H4Cl2N2 — CID 90907997

IUPAC4,5-dichloro-1,4-dihydropyrimidine
SMILESClC1=CNC=NC1Cl
InChIInChI=1S/C4H4Cl2N2/c5-3-1-7-2-8-4(3)6/h1-2,4H,(H,7,8)
InChIKeyVDVWBSVBRTWUDS-UHFFFAOYSA-N
MW151.00 g/mol
LogP1.26
Rot. Bonds

About 4,5-dichloro-1,4-dihydropyrimidine

4,5-dichloro-1,4-dihydropyrimidine (PubChem CID 90907997) has the molecular formula C4H4Cl2N2 and a molecular weight of 151.00 g/mol. Its IUPAC name is 4,5-dichloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4,5-dichloro-1,4-dihydropyrimidine
PubChem CID90907997
Molecular FormulaC4H4Cl2N2
Molecular Weight151.00 g/mol
Exact Mass149.98
IUPAC Name4,5-dichloro-1,4-dihydropyrimidine
SMILESClC1=CNC=NC1Cl
InChIInChI=1S/C4H4Cl2N2/c5-3-1-7-2-8-4(3)6/h1-2,4H,(H,7,8)
InChIKeyVDVWBSVBRTWUDS-UHFFFAOYSA-N
XLogP1.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.26
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

2,4-Dichloro-5-fluoro-1,4-dihydropyrimidine
CID 15933889
2,4,5-Trichloro-1,4-dihydropyrimidine
CID 19809821
2,4-Dichloro-1,4-dihydropyrimidine
CID 60076618
2,4-Dichloro-5-methyl-1,4-dihydropyrimidine
CID 89256540
5-Chloro-1,4-dihydropyrimidine
CID 90718786
4-Chloro-5-methyl-1,4-dihydropyrimidine
CID 91420288
4,6-Dichloro-1,4-dihydropyrimidine
CID 118029282
4-Chloro-1,4-dihydropyrimidine
CID 123185941
4,4,5-trichloro-1H-pyrimidine
CID 150190967
2,5-Dichloro-1,4-dihydropyrimidine
CID 173049346
(4S)-2,4-dichloro-1,4-dihydropyrimidine
CID 173404017

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,4-dihydropyrimidine?
The IUPAC name of 4,5-dichloro-1,4-dihydropyrimidine (CID 90907997) is 4,5-dichloro-1,4-dihydropyrimidine.
What is the SMILES notation for 4,5-dichloro-1,4-dihydropyrimidine?
The canonical SMILES for 4,5-dichloro-1,4-dihydropyrimidine is ClC1=CNC=NC1Cl.
What is the InChIKey of 4,5-dichloro-1,4-dihydropyrimidine?
The InChIKey is VDVWBSVBRTWUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2/c5-3-1-7-2-8-4(3)6/h1-2,4H,(H,7,8).
What are the key properties of 4,5-dichloro-1,4-dihydropyrimidine?
4,5-dichloro-1,4-dihydropyrimidine has a molecular weight of 151.00 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,4-dihydropyrimidine is sourced from PubChem (CID 90907997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).