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

C20H27N5O2 — CID 89489854

IUPAC(4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C20H27N5O2/c1-13(2)17-12-27-20(26)25(17)18-10-11-21-19(23-18)22-14(3)15-6-8-16(9-7-15)24(4)5/h6-11,13-14,17H,12H2,1-5H3,(H,21,22,23)/t14-,17+/m0/s1
InChIKeyIOPKNRJBGLEYAJ-WMLDXEAASA-N
MW369.47 g/mol
LogP3.70
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489854) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(dimethylamino)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-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489854
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C20H27N5O2/c1-13(2)17-12-27-20(26)25(17)18-10-11-21-19(23-18)22-14(3)15-6-8-16(9-7-15)24(4)5/h6-11,13-14,17H,12H2,1-5H3,(H,21,22,23)/t14-,17+/m0/s1
InChIKeyIOPKNRJBGLEYAJ-WMLDXEAASA-N
XLogP3.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(dimethylamino)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-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489854) is (4S)-3-[2-[[(1S)-1-[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(N(C)C)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IOPKNRJBGLEYAJ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13(2)17-12-27-20(26)25(17)18-10-11-21-19(23-18)22-14(3)15-6-8-16(9-7-15)24(4)5/h6-11,13-14,17H,12H2,1-5H3,(H,21,22,23)/t14-,17+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 369.47 g/mol, XLogP of 3.70, 6 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-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).