(4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H22ClN5O4 — CID 90451951

IUPAC(4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1nc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O4/c1-11-18(14-4-6-15(22)7-5-14)31-19(24-11)12(2)25-20-23-9-8-17(26-20)27-16(13(3)28)10-30-21(27)29/h4-9,12-13,16,28H,10H2,1-3H3,(H,23,25,26)/t12?,13-,16-/m1/s1
InChIKeyADOKVKMNXUWJLY-LLQOJDTPSA-N
MW443.89 g/mol
LogP3.97
Rot. Bonds6

About (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451951) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451951
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name(4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1nc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O4/c1-11-18(14-4-6-15(22)7-5-14)31-19(24-11)12(2)25-20-23-9-8-17(26-20)27-16(13(3)28)10-30-21(27)29/h4-9,12-13,16,28H,10H2,1-3H3,(H,23,25,26)/t12?,13-,16-/m1/s1
InChIKeyADOKVKMNXUWJLY-LLQOJDTPSA-N
XLogP3.97
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451951) is (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1nc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1.
What is the InChIKey of (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is ADOKVKMNXUWJLY-LLQOJDTPSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-11-18(14-4-6-15(22)7-5-14)31-19(24-11)12(2)25-20-23-9-8-17(26-20)27-16(13(3)28)10-30-21(27)29/h4-9,12-13,16,28H,10H2,1-3H3,(H,23,25,26)/t12?,13-,16-/m1/s1.
What are the key properties of (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 443.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).