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

C23H31N5O3 — CID 89489927

IUPAC(4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)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(CN3CCOCC3)cc2)n1
InChIInChI=1S/C23H31N5O3/c1-16(2)20-15-31-23(29)28(20)21-8-9-24-22(26-21)25-17(3)19-6-4-18(5-7-19)14-27-10-12-30-13-11-27/h4-9,16-17,20H,10-15H2,1-3H3,(H,24,25,26)/t17-,20+/m0/s1
InChIKeyQSXXUKVJKBFLMP-FXAWDEMLSA-N
MW425.53 g/mol
LogP3.46
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489927) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489927
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)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(CN3CCOCC3)cc2)n1
InChIInChI=1S/C23H31N5O3/c1-16(2)20-15-31-23(29)28(20)21-8-9-24-22(26-21)25-17(3)19-6-4-18(5-7-19)14-27-10-12-30-13-11-27/h4-9,16-17,20H,10-15H2,1-3H3,(H,24,25,26)/t17-,20+/m0/s1
InChIKeyQSXXUKVJKBFLMP-FXAWDEMLSA-N
XLogP3.46
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489927) is (4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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(CN3CCOCC3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QSXXUKVJKBFLMP-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-16(2)20-15-31-23(29)28(20)21-8-9-24-22(26-21)25-17(3)19-6-4-18(5-7-19)14-27-10-12-30-13-11-27/h4-9,16-17,20H,10-15H2,1-3H3,(H,24,25,26)/t17-,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 425.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).