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

C16H18ClN3O3 — CID 58220612

IUPACpropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCCCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-2-7-23-16(21)13-12(17)15(18-9-11-4-3-8-22-11)20-14(19-13)10-5-6-10/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,19,20)
InChIKeyVHTMOCWVKAFVAS-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.78
Rot. Bonds7

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

propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 58220612) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID58220612
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Namepropyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCCCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-2-7-23-16(21)13-12(17)15(18-9-11-4-3-8-22-11)20-14(19-13)10-5-6-10/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,19,20)
InChIKeyVHTMOCWVKAFVAS-UHFFFAOYSA-N
XLogP3.78
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 58220612) is propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is CCCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.
What is the InChIKey of propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is VHTMOCWVKAFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-2-7-23-16(21)13-12(17)15(18-9-11-4-3-8-22-11)20-14(19-13)10-5-6-10/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,19,20).
What are the key properties of propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).