(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C19H23FN4O3 — CID 89489899

IUPAC(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1F
InChIInChI=1S/C19H23FN4O3/c1-11(2)15-10-27-19(25)24(15)17-7-8-21-18(23-17)22-12(3)13-5-6-14(20)16(9-13)26-4/h5-9,11-12,15H,10H2,1-4H3,(H,21,22,23)/t12-,15+/m0/s1
InChIKeyGANCUKJRSVBALL-SWLSCSKDSA-N
MW374.42 g/mol
LogP3.78
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489899) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489899
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1F
InChIInChI=1S/C19H23FN4O3/c1-11(2)15-10-27-19(25)24(15)17-7-8-21-18(23-17)22-12(3)13-5-6-14(20)16(9-13)26-4/h5-9,11-12,15H,10H2,1-4H3,(H,21,22,23)/t12-,15+/m0/s1
InChIKeyGANCUKJRSVBALL-SWLSCSKDSA-N
XLogP3.78
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489899) is (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is COc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1F.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GANCUKJRSVBALL-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-11(2)15-10-27-19(25)24(15)17-7-8-21-18(23-17)22-12(3)13-5-6-14(20)16(9-13)26-4/h5-9,11-12,15H,10H2,1-4H3,(H,21,22,23)/t12-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 374.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).