(4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C20H21ClN6O2S — CID 86269827

IUPAC(4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)N)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1
InChIKeyTWTIWFVVDBVARH-TYNCELHUSA-N
MW444.95 g/mol
LogP4.10
Rot. Bonds6

About (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 86269827) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID86269827
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name(4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)N)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1
InChIKeyTWTIWFVVDBVARH-TYNCELHUSA-N
XLogP4.10
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 86269827) is (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)N)n1)c1cnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is TWTIWFVVDBVARH-TYNCELHUSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 444.95 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-aminoethyl]-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86269827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).