methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate

C9H11ClN2O2 — CID 141400415

IUPACmethyl 4-(3-chloropropyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(CCCCl)n1
InChIInChI=1S/C9H11ClN2O2/c1-14-9(13)8-11-6-4-7(12-8)3-2-5-10/h4,6H,2-3,5H2,1H3
InChIKeySYNKBAANRRMJQT-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.43
Rot. Bonds4

About methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate

methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate (PubChem CID 141400415) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloropropyl)pyrimidine-2-carboxylate
PubChem CID141400415
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Namemethyl 4-(3-chloropropyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(CCCCl)n1
InChIInChI=1S/C9H11ClN2O2/c1-14-9(13)8-11-6-4-7(12-8)3-2-5-10/h4,6H,2-3,5H2,1H3
InChIKeySYNKBAANRRMJQT-UHFFFAOYSA-N
XLogP1.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate (CID 141400415) is methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate is COC(=O)c1nccc(CCCCl)n1.
What is the InChIKey of methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate?
The InChIKey is SYNKBAANRRMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-14-9(13)8-11-6-4-7(12-8)3-2-5-10/h4,6H,2-3,5H2,1H3.
What are the key properties of methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate?
methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate has a molecular weight of 214.65 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 141400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).