methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate

C17H17ClFN3O2 — CID 58220632

IUPACmethyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(C)Cc2ccccc2F)c1Cl
InChIInChI=1S/C17H17ClFN3O2/c1-22(9-11-5-3-4-6-12(11)19)16-13(18)14(17(23)24-2)20-15(21-16)10-7-8-10/h3-6,10H,7-9H2,1-2H3
InChIKeyBWYXSKNMWBSCDK-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.57
Rot. Bonds5

About methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate (PubChem CID 58220632) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
PubChem CID58220632
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(C)Cc2ccccc2F)c1Cl
InChIInChI=1S/C17H17ClFN3O2/c1-22(9-11-5-3-4-6-12(11)19)16-13(18)14(17(23)24-2)20-15(21-16)10-7-8-10/h3-6,10H,7-9H2,1-2H3
InChIKeyBWYXSKNMWBSCDK-UHFFFAOYSA-N
XLogP3.57
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate (CID 58220632) is methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(N(C)Cc2ccccc2F)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate?
The InChIKey is BWYXSKNMWBSCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-22(9-11-5-3-4-6-12(11)19)16-13(18)14(17(23)24-2)20-15(21-16)10-7-8-10/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate has a molecular weight of 349.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).