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

C23H32N4O3 — CID 71542090

IUPAC(4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1OCC(C)C
InChIInChI=1S/C23H32N4O3/c1-14(2)12-29-20-8-7-18(11-16(20)5)17(6)25-22-24-10-9-21(26-22)27-19(15(3)4)13-30-23(27)28/h7-11,14-15,17,19H,12-13H2,1-6H3,(H,24,25,26)/t17-,19+/m0/s1
InChIKeyOKXLHEMRMSXABA-PKOBYXMFSA-N
MW412.53 g/mol
LogP4.97
Rot. Bonds8

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

(4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542090) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-methyl-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-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542090
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1OCC(C)C
InChIInChI=1S/C23H32N4O3/c1-14(2)12-29-20-8-7-18(11-16(20)5)17(6)25-22-24-10-9-21(26-22)27-19(15(3)4)13-30-23(27)28/h7-11,14-15,17,19H,12-13H2,1-6H3,(H,24,25,26)/t17-,19+/m0/s1
InChIKeyOKXLHEMRMSXABA-PKOBYXMFSA-N
XLogP4.97
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-methyl-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-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542090) is (4S)-3-[2-[[(1S)-1-[3-methyl-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-[3-methyl-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-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1OCC(C)C.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OKXLHEMRMSXABA-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-14(2)12-29-20-8-7-18(11-16(20)5)17(6)25-22-24-10-9-21(26-22)27-19(15(3)4)13-30-23(27)28/h7-11,14-15,17,19H,12-13H2,1-6H3,(H,24,25,26)/t17-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 412.53 g/mol, XLogP of 4.97, 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-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).