2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

C17H20ClN3O3 — CID 58220588

IUPAC2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCC(C)COC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C17H20ClN3O3/c1-10(2)9-24-17(22)14-13(18)16(19-8-12-4-3-7-23-12)21-15(20-14)11-5-6-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,19,20,21)
InChIKeyVOOLMWPGKKXZPQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.03
Rot. Bonds7

About 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 58220588) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID58220588
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCC(C)COC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C17H20ClN3O3/c1-10(2)9-24-17(22)14-13(18)16(19-8-12-4-3-7-23-12)21-15(20-14)11-5-6-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,19,20,21)
InChIKeyVOOLMWPGKKXZPQ-UHFFFAOYSA-N
XLogP4.03
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 58220588) is 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is CC(C)COC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.
What is the InChIKey of 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is VOOLMWPGKKXZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-10(2)9-24-17(22)14-13(18)16(19-8-12-4-3-7-23-12)21-15(20-14)11-5-6-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).