2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine

C9H10Cl2N2O — CID 114470103

IUPAC2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine
SMILESC=C(C)CCOc1nc(Cl)ncc1Cl
InChIInChI=1S/C9H10Cl2N2O/c1-6(2)3-4-14-8-7(10)5-12-9(11)13-8/h5H,1,3-4H2,2H3
InChIKeyCIDIQHYHGNKVFB-UHFFFAOYSA-N
MW233.10 g/mol
LogP3.13
Rot. Bonds4

About 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine

2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine (PubChem CID 114470103) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine
PubChem CID114470103
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine
SMILESC=C(C)CCOc1nc(Cl)ncc1Cl
InChIInChI=1S/C9H10Cl2N2O/c1-6(2)3-4-14-8-7(10)5-12-9(11)13-8/h5H,1,3-4H2,2H3
InChIKeyCIDIQHYHGNKVFB-UHFFFAOYSA-N
XLogP3.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrimidine, 2,4-diethoxy-5-methyl-
CID 81612
3-(2-Amino-5-chloropyrimidin-4-yl)oxy-2,2-dimethylpropan-1-ol
CID 122536457
2,5-Dichloro-4-methoxypyrimidine
CID 49761746
2-Chloro-4-ethoxy-5-methylpyrimidine
CID 14874945
5-Chloro-2,4-dimethoxypyrimidine
CID 14270028
5-chloro-4-methoxy-2-Pyrimidinamine
CID 79006435
2-Chloro-5-fluoro-4-isobutoxypyrimidine
CID 79081313
4-Butoxy-2-chloro-5-fluoropyrimidine
CID 79081617
2,5-Dichloro-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 79633468
2,5-Dichloro-4-(2,2-difluoroethoxy)pyrimidine
CID 82004254
2,4-Diethoxy-5-ethylpyrimidine
CID 10035583
2,4-Di-tert-butoxy-5-chloropyrimidine
CID 156599456

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine?
The IUPAC name of 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine (CID 114470103) is 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine.
What is the SMILES notation for 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine?
The canonical SMILES for 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine is C=C(C)CCOc1nc(Cl)ncc1Cl.
What is the InChIKey of 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine?
The InChIKey is CIDIQHYHGNKVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O/c1-6(2)3-4-14-8-7(10)5-12-9(11)13-8/h5H,1,3-4H2,2H3.
What are the key properties of 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine?
2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine has a molecular weight of 233.10 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(3-methylbut-3-enoxy)pyrimidine is sourced from PubChem (CID 114470103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).