methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate

C13H19ClFN3O2 — CID 172763871

IUPACmethyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate
SMILESCOC(=O)[C@H](C)C(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C13H19ClFN3O2/c1-7(11(19)20-5)9(13(2,3)4)17-10-8(15)6-16-12(14)18-10/h6-7,9H,1-5H3,(H,16,17,18)/t7-,9?/m1/s1
InChIKeyMAZDTWUYUMQLAQ-YOXFSPIKSA-N
MW303.77 g/mol
LogP2.90
Rot. Bonds4

About methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate

methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate (PubChem CID 172763871) has the molecular formula C13H19ClFN3O2 and a molecular weight of 303.77 g/mol. Its IUPAC name is methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate
PubChem CID172763871
Molecular FormulaC13H19ClFN3O2
Molecular Weight303.77 g/mol
Exact Mass303.11
IUPAC Namemethyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate
SMILESCOC(=O)[C@H](C)C(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C13H19ClFN3O2/c1-7(11(19)20-5)9(13(2,3)4)17-10-8(15)6-16-12(14)18-10/h6-7,9H,1-5H3,(H,16,17,18)/t7-,9?/m1/s1
InChIKeyMAZDTWUYUMQLAQ-YOXFSPIKSA-N
XLogP2.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate?
The IUPAC name of methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate (CID 172763871) is methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate.
What is the SMILES notation for methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate?
The canonical SMILES for methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate is COC(=O)[C@H](C)C(Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate?
The InChIKey is MAZDTWUYUMQLAQ-YOXFSPIKSA-N. The full InChI is InChI=1S/C13H19ClFN3O2/c1-7(11(19)20-5)9(13(2,3)4)17-10-8(15)6-16-12(14)18-10/h6-7,9H,1-5H3,(H,16,17,18)/t7-,9?/m1/s1.
What are the key properties of methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate?
methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate has a molecular weight of 303.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,4,4-trimethylpentanoate is sourced from PubChem (CID 172763871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).