propan-2-yl 4-methylpyrimidine-2-carboxylate

C9H12N2O2 — CID 130832729

IUPACpropan-2-yl 4-methylpyrimidine-2-carboxylate
SMILESCc1ccnc(C(=O)OC(C)C)n1
InChIInChI=1S/C9H12N2O2/c1-6(2)13-9(12)8-10-5-4-7(3)11-8/h4-6H,1-3H3
InChIKeyXGJYARUKVSSJMI-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.35
Rot. Bonds2

About propan-2-yl 4-methylpyrimidine-2-carboxylate

propan-2-yl 4-methylpyrimidine-2-carboxylate (PubChem CID 130832729) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is propan-2-yl 4-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-methylpyrimidine-2-carboxylate
PubChem CID130832729
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namepropan-2-yl 4-methylpyrimidine-2-carboxylate
SMILESCc1ccnc(C(=O)OC(C)C)n1
InChIInChI=1S/C9H12N2O2/c1-6(2)13-9(12)8-10-5-4-7(3)11-8/h4-6H,1-3H3
InChIKeyXGJYARUKVSSJMI-UHFFFAOYSA-N
XLogP1.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylpyrimidine-2-carboxylate?
The IUPAC name of propan-2-yl 4-methylpyrimidine-2-carboxylate (CID 130832729) is propan-2-yl 4-methylpyrimidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-methylpyrimidine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-methylpyrimidine-2-carboxylate is Cc1ccnc(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-methylpyrimidine-2-carboxylate?
The InChIKey is XGJYARUKVSSJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(2)13-9(12)8-10-5-4-7(3)11-8/h4-6H,1-3H3.
What are the key properties of propan-2-yl 4-methylpyrimidine-2-carboxylate?
propan-2-yl 4-methylpyrimidine-2-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 130832729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).