4-chloro-5-methyl-1,4-dihydropyrimidine

C5H7ClN2 — CID 91420288

IUPAC4-chloro-5-methyl-1,4-dihydropyrimidine
SMILESCC1=CNC=NC1Cl
InChIInChI=1S/C5H7ClN2/c1-4-2-7-3-8-5(4)6/h2-3,5H,1H3,(H,7,8)
InChIKeyUUWCGSGNIDLHRQ-UHFFFAOYSA-N
MW130.58 g/mol
LogP1.09
Rot. Bonds

About 4-chloro-5-methyl-1,4-dihydropyrimidine

4-chloro-5-methyl-1,4-dihydropyrimidine (PubChem CID 91420288) has the molecular formula C5H7ClN2 and a molecular weight of 130.58 g/mol. Its IUPAC name is 4-chloro-5-methyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-chloro-5-methyl-1,4-dihydropyrimidine
PubChem CID91420288
Molecular FormulaC5H7ClN2
Molecular Weight130.58 g/mol
Exact Mass130.03
IUPAC Name4-chloro-5-methyl-1,4-dihydropyrimidine
SMILESCC1=CNC=NC1Cl
InChIInChI=1S/C5H7ClN2/c1-4-2-7-3-8-5(4)6/h2-3,5H,1H3,(H,7,8)
InChIKeyUUWCGSGNIDLHRQ-UHFFFAOYSA-N
XLogP1.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.58
LogP ≤ 51.09
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

4,5-Dichloro-1,4-dihydropyrimidine
CID 90907997
2,4-Dichloro-5-methyl-1,4-dihydropyrimidine
CID 89256540
5-Chloro-1,4-dihydropyrimidine
CID 90718786
2-Chloro-5-methyl-1,4-dihydropyrimidine
CID 122675192
2,4-Dichloro-5-ethyl-1,4-dihydropyrimidine
CID 145438720
4,4-dichloro-5-methyl-1H-pyrimidine
CID 149846028

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1,4-dihydropyrimidine?
The IUPAC name of 4-chloro-5-methyl-1,4-dihydropyrimidine (CID 91420288) is 4-chloro-5-methyl-1,4-dihydropyrimidine.
What is the SMILES notation for 4-chloro-5-methyl-1,4-dihydropyrimidine?
The canonical SMILES for 4-chloro-5-methyl-1,4-dihydropyrimidine is CC1=CNC=NC1Cl.
What is the InChIKey of 4-chloro-5-methyl-1,4-dihydropyrimidine?
The InChIKey is UUWCGSGNIDLHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2/c1-4-2-7-3-8-5(4)6/h2-3,5H,1H3,(H,7,8).
What are the key properties of 4-chloro-5-methyl-1,4-dihydropyrimidine?
4-chloro-5-methyl-1,4-dihydropyrimidine has a molecular weight of 130.58 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1,4-dihydropyrimidine is sourced from PubChem (CID 91420288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).