(4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C17H17Cl2FN4O3 — CID 90452046

IUPAC(4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2FN4O3/c1-8(10-3-4-11(18)12(19)5-10)22-16-21-6-13(20)15(23-16)24-14(9(2)25)7-27-17(24)26/h3-6,8-9,14,25H,7H2,1-2H3,(H,21,22,23)/t8-,9+,14+/m0/s1
InChIKeyWFOPXBRBZHRGKH-ATEUNZGCSA-N
MW415.25 g/mol
LogP3.80
Rot. Bonds5

About (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90452046) has the molecular formula C17H17Cl2FN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90452046
Molecular FormulaC17H17Cl2FN4O3
Molecular Weight415.25 g/mol
Exact Mass414.07
IUPAC Name(4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2FN4O3/c1-8(10-3-4-11(18)12(19)5-10)22-16-21-6-13(20)15(23-16)24-14(9(2)25)7-27-17(24)26/h3-6,8-9,14,25H,7H2,1-2H3,(H,21,22,23)/t8-,9+,14+/m0/s1
InChIKeyWFOPXBRBZHRGKH-ATEUNZGCSA-N
XLogP3.80
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90452046) is (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is WFOPXBRBZHRGKH-ATEUNZGCSA-N. The full InChI is InChI=1S/C17H17Cl2FN4O3/c1-8(10-3-4-11(18)12(19)5-10)22-16-21-6-13(20)15(23-16)24-14(9(2)25)7-27-17(24)26/h3-6,8-9,14,25H,7H2,1-2H3,(H,21,22,23)/t8-,9+,14+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 415.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).