2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate

C14H13ClF3N3O4S — CID 118238259

IUPAC2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate
SMILESCNc1nc(Cl)ncc1OCCOS(=O)(=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H13ClF3N3O4S/c1-19-13-12(6-20-14(15)21-13)24-2-3-25-26(22,23)7-8-4-10(17)11(18)5-9(8)16/h4-6H,2-3,7H2,1H3,(H,19,20,21)
InChIKeyITDPSEHMCNAJCP-UHFFFAOYSA-N
MW411.79 g/mol
LogP2.51
Rot. Bonds8

About 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate

2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate (PubChem CID 118238259) has the molecular formula C14H13ClF3N3O4S and a molecular weight of 411.79 g/mol. Its IUPAC name is 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate.

Molecular Properties

Compound Name2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate
PubChem CID118238259
Molecular FormulaC14H13ClF3N3O4S
Molecular Weight411.79 g/mol
Exact Mass411.03
IUPAC Name2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate
SMILESCNc1nc(Cl)ncc1OCCOS(=O)(=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H13ClF3N3O4S/c1-19-13-12(6-20-14(15)21-13)24-2-3-25-26(22,23)7-8-4-10(17)11(18)5-9(8)16/h4-6H,2-3,7H2,1H3,(H,19,20,21)
InChIKeyITDPSEHMCNAJCP-UHFFFAOYSA-N
XLogP2.51
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate?
The IUPAC name of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate (CID 118238259) is 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate.
What is the SMILES notation for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate?
The canonical SMILES for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate is CNc1nc(Cl)ncc1OCCOS(=O)(=O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate?
The InChIKey is ITDPSEHMCNAJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O4S/c1-19-13-12(6-20-14(15)21-13)24-2-3-25-26(22,23)7-8-4-10(17)11(18)5-9(8)16/h4-6H,2-3,7H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate?
2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate has a molecular weight of 411.79 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxyethyl (2,4,5-trifluorophenyl)methanesulfonate is sourced from PubChem (CID 118238259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).