propan-2-yl pyrimidine-4-carboxylate

C8H10N2O2 — CID 122198338

IUPACpropan-2-yl pyrimidine-4-carboxylate
SMILESCC(C)OC(=O)c1ccncn1
InChIInChI=1S/C8H10N2O2/c1-6(2)12-8(11)7-3-4-9-5-10-7/h3-6H,1-2H3
InChIKeyAJOGPFCRALISGN-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.04
Rot. Bonds2

About propan-2-yl pyrimidine-4-carboxylate

propan-2-yl pyrimidine-4-carboxylate (PubChem CID 122198338) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is propan-2-yl pyrimidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl pyrimidine-4-carboxylate
PubChem CID122198338
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namepropan-2-yl pyrimidine-4-carboxylate
SMILESCC(C)OC(=O)c1ccncn1
InChIInChI=1S/C8H10N2O2/c1-6(2)12-8(11)7-3-4-9-5-10-7/h3-6H,1-2H3
InChIKeyAJOGPFCRALISGN-UHFFFAOYSA-N
XLogP1.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl pyrimidine-4-carboxylate?
The IUPAC name of propan-2-yl pyrimidine-4-carboxylate (CID 122198338) is propan-2-yl pyrimidine-4-carboxylate.
What is the SMILES notation for propan-2-yl pyrimidine-4-carboxylate?
The canonical SMILES for propan-2-yl pyrimidine-4-carboxylate is CC(C)OC(=O)c1ccncn1.
What is the InChIKey of propan-2-yl pyrimidine-4-carboxylate?
The InChIKey is AJOGPFCRALISGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(2)12-8(11)7-3-4-9-5-10-7/h3-6H,1-2H3.
What are the key properties of propan-2-yl pyrimidine-4-carboxylate?
propan-2-yl pyrimidine-4-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl pyrimidine-4-carboxylate is sourced from PubChem (CID 122198338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).