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

C14H14ClN3O3 — CID 58220725

IUPACmethyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C14H14ClN3O3/c1-20-14(19)11-10(15)13(16-7-9-3-2-6-21-9)18-12(17-11)8-4-5-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyMQBIWFILFQFOLR-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.00
Rot. Bonds5

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

methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 58220725) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID58220725
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C14H14ClN3O3/c1-20-14(19)11-10(15)13(16-7-9-3-2-6-21-9)18-12(17-11)8-4-5-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyMQBIWFILFQFOLR-UHFFFAOYSA-N
XLogP3.00
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 58220725) is methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is MQBIWFILFQFOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-20-14(19)11-10(15)13(16-7-9-3-2-6-21-9)18-12(17-11)8-4-5-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 307.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 58220725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).