methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate

C17H17ClFN3O2 — CID 58220578

IUPACmethyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2cc(C)cc(F)c2)c1Cl
InChIInChI=1S/C17H17ClFN3O2/c1-9-5-10(7-12(19)6-9)8-20-16-13(18)14(17(23)24-2)21-15(22-16)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,20,21,22)
InChIKeyHDVHDCZAMWWDRU-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.85
Rot. Bonds5

About methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 58220578) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID58220578
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2cc(C)cc(F)c2)c1Cl
InChIInChI=1S/C17H17ClFN3O2/c1-9-5-10(7-12(19)6-9)8-20-16-13(18)14(17(23)24-2)21-15(22-16)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,20,21,22)
InChIKeyHDVHDCZAMWWDRU-UHFFFAOYSA-N
XLogP3.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate (CID 58220578) is methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2cc(C)cc(F)c2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is HDVHDCZAMWWDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-9-5-10(7-12(19)6-9)8-20-16-13(18)14(17(23)24-2)21-15(22-16)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 349.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[(3-fluoro-5-methylphenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).