methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

C9H11ClN2O2 — CID 62045947

IUPACmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C9H11ClN2O2/c1-5(2)8-11-4-6(10)7(12-8)9(13)14-3/h4-5H,1-3H3
InChIKeyWSOZYOCJOCOMPN-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.04
Rot. Bonds2

About methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 62045947) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
PubChem CID62045947
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Namemethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C9H11ClN2O2/c1-5(2)8-11-4-6(10)7(12-8)9(13)14-3/h4-5H,1-3H3
InChIKeyWSOZYOCJOCOMPN-UHFFFAOYSA-N
XLogP2.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (CID 62045947) is methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is COC(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is WSOZYOCJOCOMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-5(2)8-11-4-6(10)7(12-8)9(13)14-3/h4-5H,1-3H3.
What are the key properties of methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 214.65 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 62045947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).