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

C22H30N4O3 — CID 71542091

IUPAC(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIInChI=1S/C22H30N4O3/c1-14(2)12-28-18-8-6-17(7-9-18)16(5)24-21-23-11-10-20(25-21)26-19(15(3)4)13-29-22(26)27/h6-11,14-16,19H,12-13H2,1-5H3,(H,23,24,25)/t16-,19+/m0/s1
InChIKeyFCSBPEDVQHJOBB-QFBILLFUSA-N
MW398.51 g/mol
LogP4.67
Rot. Bonds8

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

(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542091) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542091
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIInChI=1S/C22H30N4O3/c1-14(2)12-28-18-8-6-17(7-9-18)16(5)24-21-23-11-10-20(25-21)26-19(15(3)4)13-29-22(26)27/h6-11,14-16,19H,12-13H2,1-5H3,(H,23,24,25)/t16-,19+/m0/s1
InChIKeyFCSBPEDVQHJOBB-QFBILLFUSA-N
XLogP4.67
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.67
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-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542091) is (4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is FCSBPEDVQHJOBB-QFBILLFUSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14(2)12-28-18-8-6-17(7-9-18)16(5)24-21-23-11-10-20(25-21)26-19(15(3)4)13-29-22(26)27/h6-11,14-16,19H,12-13H2,1-5H3,(H,23,24,25)/t16-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 398.51 g/mol, XLogP of 4.67, 8 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-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).