5-chloro-1,4-dihydropyrimidine

C4H5ClN2 — CID 90718786

IUPAC5-chloro-1,4-dihydropyrimidine
SMILESClC1=CNC=NC1
InChIInChI=1S/C4H5ClN2/c5-4-1-6-3-7-2-4/h1,3H,2H2,(H,6,7)
InChIKeyJOCCMNDCAMHFAM-UHFFFAOYSA-N
MW116.55 g/mol
LogP0.70
Rot. Bonds

About 5-chloro-1,4-dihydropyrimidine

5-chloro-1,4-dihydropyrimidine (PubChem CID 90718786) has the molecular formula C4H5ClN2 and a molecular weight of 116.55 g/mol. Its IUPAC name is 5-chloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-chloro-1,4-dihydropyrimidine
PubChem CID90718786
Molecular FormulaC4H5ClN2
Molecular Weight116.55 g/mol
Exact Mass116.01
IUPAC Name5-chloro-1,4-dihydropyrimidine
SMILESClC1=CNC=NC1
InChIInChI=1S/C4H5ClN2/c5-4-1-6-3-7-2-4/h1,3H,2H2,(H,6,7)
InChIKeyJOCCMNDCAMHFAM-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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,4-dihydropyrimidine?
The IUPAC name of 5-chloro-1,4-dihydropyrimidine (CID 90718786) is 5-chloro-1,4-dihydropyrimidine.
What is the SMILES notation for 5-chloro-1,4-dihydropyrimidine?
The canonical SMILES for 5-chloro-1,4-dihydropyrimidine is ClC1=CNC=NC1.
What is the InChIKey of 5-chloro-1,4-dihydropyrimidine?
The InChIKey is JOCCMNDCAMHFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2/c5-4-1-6-3-7-2-4/h1,3H,2H2,(H,6,7).
What are the key properties of 5-chloro-1,4-dihydropyrimidine?
5-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 5-chloro-1,4-dihydropyrimidine is sourced from PubChem (CID 90718786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).