methyl 6-propan-2-ylpyrimidine-4-carboxylate

C9H12N2O2 — CID 90268626

IUPACmethyl 6-propan-2-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(C)C)ncn1
InChIInChI=1S/C9H12N2O2/c1-6(2)7-4-8(9(12)13-3)11-5-10-7/h4-6H,1-3H3
InChIKeyDRKVALVACDWNRS-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.39
Rot. Bonds2

About methyl 6-propan-2-ylpyrimidine-4-carboxylate

methyl 6-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 90268626) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 6-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-propan-2-ylpyrimidine-4-carboxylate
PubChem CID90268626
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 6-propan-2-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(C)C)ncn1
InChIInChI=1S/C9H12N2O2/c1-6(2)7-4-8(9(12)13-3)11-5-10-7/h4-6H,1-3H3
InChIKeyDRKVALVACDWNRS-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-propan-2-ylpyrimidine-4-carboxylate (CID 90268626) is methyl 6-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-propan-2-ylpyrimidine-4-carboxylate is COC(=O)c1cc(C(C)C)ncn1.
What is the InChIKey of methyl 6-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is DRKVALVACDWNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(2)7-4-8(9(12)13-3)11-5-10-7/h4-6H,1-3H3.
What are the key properties of methyl 6-propan-2-ylpyrimidine-4-carboxylate?
methyl 6-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 90268626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).