methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate

C16H20ClN3O4 — CID 58220645

IUPACmethyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC2(OC)C=CC(C)O2)c1Cl
InChIInChI=1S/C16H20ClN3O4/c1-9-6-7-16(23-3,24-9)8-18-14-11(17)12(15(21)22-2)19-13(20-14)10-4-5-10/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20)
InChIKeyDMGZRFNBQCTOCP-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.52
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate (PubChem CID 58220645) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate
PubChem CID58220645
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCC2(OC)C=CC(C)O2)c1Cl
InChIInChI=1S/C16H20ClN3O4/c1-9-6-7-16(23-3,24-9)8-18-14-11(17)12(15(21)22-2)19-13(20-14)10-4-5-10/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20)
InChIKeyDMGZRFNBQCTOCP-UHFFFAOYSA-N
XLogP2.52
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate (CID 58220645) is methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCC2(OC)C=CC(C)O2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is DMGZRFNBQCTOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-9-6-7-16(23-3,24-9)8-18-14-11(17)12(15(21)22-2)19-13(20-14)10-4-5-10/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[(5-methoxy-2-methyl-2H-furan-5-yl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).