methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate

C12H13N3O3 — CID 66284657

IUPACmethyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCc2ccc(C)o2)n1
InChIInChI=1S/C12H13N3O3/c1-8-3-4-9(18-8)7-14-10-5-6-13-11(15-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyQFKAIYWCTLUNSS-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate

methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate (PubChem CID 66284657) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate
PubChem CID66284657
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCc2ccc(C)o2)n1
InChIInChI=1S/C12H13N3O3/c1-8-3-4-9(18-8)7-14-10-5-6-13-11(15-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyQFKAIYWCTLUNSS-UHFFFAOYSA-N
XLogP1.78
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate (CID 66284657) is methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCc2ccc(C)o2)n1.
What is the InChIKey of methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate?
The InChIKey is QFKAIYWCTLUNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-3-4-9(18-8)7-14-10-5-6-13-11(15-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate?
methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 66284657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).