tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate

C10H12ClIN2O2 — CID 142395216

IUPACtert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate
SMILESCc1nc(C(=O)OC(C)(C)C)nc(Cl)c1I
InChIInChI=1S/C10H12ClIN2O2/c1-5-6(12)7(11)14-8(13-5)9(15)16-10(2,3)4/h1-4H3
InChIKeyXWDZQBARYIGKPD-UHFFFAOYSA-N
MW354.58 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate

tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate (PubChem CID 142395216) has the molecular formula C10H12ClIN2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate
PubChem CID142395216
Molecular FormulaC10H12ClIN2O2
Molecular Weight354.58 g/mol
Exact Mass353.96
IUPAC Nametert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate
SMILESCc1nc(C(=O)OC(C)(C)C)nc(Cl)c1I
InChIInChI=1S/C10H12ClIN2O2/c1-5-6(12)7(11)14-8(13-5)9(15)16-10(2,3)4/h1-4H3
InChIKeyXWDZQBARYIGKPD-UHFFFAOYSA-N
XLogP3.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-iodo-6-methylpyrimidine-2-carboxylic acid
CID 142395215
tert-butyl 4-chloro-5-(2-chlorocyclohexa-2,4-dien-1-yl)sulfanyl-6-methylpyrimidine-2-carboxylate
CID 146239645
azane;ditert-butyl 6-methylpyrimidine-2,4-dicarboxylate
CID 174755008
tert-butyl 4-iodopyrimidine-2-carboxylate
CID 133058784
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
methyl 4-fluoro-5-iodo-6-methylpyrimidine-2-carboxylate
CID 164648909
methyl 4,6-dichloro-5-methylpyrimidine-2-carboxylate
CID 58937974
tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
CID 176669132
tert-butyl 3-chloro-2-iodobenzoate
CID 135393983
tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 63628843
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 5-amino-4-methyl-1,3-thiazole-2-carboxylate
CID 152581473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate (CID 142395216) is tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate is Cc1nc(C(=O)OC(C)(C)C)nc(Cl)c1I.
What is the InChIKey of tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate?
The InChIKey is XWDZQBARYIGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIN2O2/c1-5-6(12)7(11)14-8(13-5)9(15)16-10(2,3)4/h1-4H3.
What are the key properties of tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate?
tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate has a molecular weight of 354.58 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 142395216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).