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

C16H16Cl2FN5O3 — CID 90452045

IUPAC(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)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)c1ncc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2FN5O3/c1-7(13-10(18)3-9(17)4-20-13)22-15-21-5-11(19)14(23-15)24-12(8(2)25)6-27-16(24)26/h3-5,7-8,12,25H,6H2,1-2H3,(H,21,22,23)/t7-,8+,12+/m0/s1
InChIKeyDWCICAAUBMNBFX-JOAULVNJSA-N
MW416.24 g/mol
LogP3.20
Rot. Bonds5

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

(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90452045) has the molecular formula C16H16Cl2FN5O3 and a molecular weight of 416.24 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90452045
Molecular FormulaC16H16Cl2FN5O3
Molecular Weight416.24 g/mol
Exact Mass415.06
IUPAC Name(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)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)c1ncc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2FN5O3/c1-7(13-10(18)3-9(17)4-20-13)22-15-21-5-11(19)14(23-15)24-12(8(2)25)6-27-16(24)26/h3-5,7-8,12,25H,6H2,1-2H3,(H,21,22,23)/t7-,8+,12+/m0/s1
InChIKeyDWCICAAUBMNBFX-JOAULVNJSA-N
XLogP3.20
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)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-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90452045) is (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)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-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)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)c1ncc(Cl)cc1Cl.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is DWCICAAUBMNBFX-JOAULVNJSA-N. The full InChI is InChI=1S/C16H16Cl2FN5O3/c1-7(13-10(18)3-9(17)4-20-13)22-15-21-5-11(19)14(23-15)24-12(8(2)25)6-27-16(24)26/h3-5,7-8,12,25H,6H2,1-2H3,(H,21,22,23)/t7-,8+,12+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 416.24 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).