butyl 6-chloro-5-methylpyrimidine-4-carboxylate

C10H13ClN2O2 — CID 87361749

IUPACbutyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCCCCOC(=O)c1ncnc(Cl)c1C
InChIInChI=1S/C10H13ClN2O2/c1-3-4-5-15-10(14)8-7(2)9(11)13-6-12-8/h6H,3-5H2,1-2H3
InChIKeyWUBRACNZRUGCHN-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.40
Rot. Bonds4

About butyl 6-chloro-5-methylpyrimidine-4-carboxylate

butyl 6-chloro-5-methylpyrimidine-4-carboxylate (PubChem CID 87361749) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is butyl 6-chloro-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 6-chloro-5-methylpyrimidine-4-carboxylate
PubChem CID87361749
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Namebutyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCCCCOC(=O)c1ncnc(Cl)c1C
InChIInChI=1S/C10H13ClN2O2/c1-3-4-5-15-10(14)8-7(2)9(11)13-6-12-8/h6H,3-5H2,1-2H3
InChIKeyWUBRACNZRUGCHN-UHFFFAOYSA-N
XLogP2.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichlorofuro(3,4-d)pyrimidin-7(5H)-one
CID 23125097
6-Chloro-2,5-dimethyl-pyrimidine-4-carboxylic acid ethyl ester
CID 50998928
Ethyl 2-amino-5-methylpyrimidine-4-carboxylate
CID 91663005
Methyl 6-chloropyrimidine-4-carboxylate
CID 245927
Ethyl 5-chloropyrimidine-4-carboxylate
CID 21329182
Methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
CID 45588386
Ethyl 6-chloro-5-methylpyrimidine-4-carboxylate
CID 56592992
Ethyl 4-chloro-6-methylpyrimidine-5-carboxylate
CID 59310008
Methyl 5-chloropyrimidine-4-carboxylate
CID 66910016
Methyl 2,5-dichloropyrimidine-4-carboxylate
CID 84025638
Methyl 5,6-dichloropyrimidine-4-carboxylate
CID 84048094
Diethyl 6-amino-5-methylpyrimidine-2,4-dicarboxylate
CID 10106296

Frequently Asked Questions

What is the IUPAC name of butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The IUPAC name of butyl 6-chloro-5-methylpyrimidine-4-carboxylate (CID 87361749) is butyl 6-chloro-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for butyl 6-chloro-5-methylpyrimidine-4-carboxylate is CCCCOC(=O)c1ncnc(Cl)c1C.
What is the InChIKey of butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The InChIKey is WUBRACNZRUGCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-3-4-5-15-10(14)8-7(2)9(11)13-6-12-8/h6H,3-5H2,1-2H3.
What are the key properties of butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
butyl 6-chloro-5-methylpyrimidine-4-carboxylate has a molecular weight of 228.68 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-chloro-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 87361749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).