(4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C21H24N6O3S — CID 90452001

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1ccc(-c2ncc([C@H](C)Nc3nc(C)cc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)s2)cn1
InChIInChI=1S/C21H24N6O3S/c1-11-5-6-15(8-22-11)19-23-9-17(31-19)13(3)25-20-24-12(2)7-18(26-20)27-16(14(4)28)10-30-21(27)29/h5-9,13-14,16,28H,10H2,1-4H3,(H,24,25,26)/t13-,14+,16+/m0/s1
InChIKeyZJUXDIOBFVYEMM-SQWLQELKSA-N
MW440.53 g/mol
LogP3.49
Rot. Bonds6

About (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90452001) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90452001
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1ccc(-c2ncc([C@H](C)Nc3nc(C)cc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)s2)cn1
InChIInChI=1S/C21H24N6O3S/c1-11-5-6-15(8-22-11)19-23-9-17(31-19)13(3)25-20-24-12(2)7-18(26-20)27-16(14(4)28)10-30-21(27)29/h5-9,13-14,16,28H,10H2,1-4H3,(H,24,25,26)/t13-,14+,16+/m0/s1
InChIKeyZJUXDIOBFVYEMM-SQWLQELKSA-N
XLogP3.49
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90452001) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is Cc1ccc(-c2ncc([C@H](C)Nc3nc(C)cc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)s2)cn1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is ZJUXDIOBFVYEMM-SQWLQELKSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-11-5-6-15(8-22-11)19-23-9-17(31-19)13(3)25-20-24-12(2)7-18(26-20)27-16(14(4)28)10-30-21(27)29/h5-9,13-14,16,28H,10H2,1-4H3,(H,24,25,26)/t13-,14+,16+/m0/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 440.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxyethyl]-3-[6-methyl-2-[[(1S)-1-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).