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

C24H33N5O2 — CID 89489926

IUPAC(4S)-3-[2-[[(1S)-1-[4-(piperidin-1-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(CN3CCCCC3)cc2)n1
InChIInChI=1S/C24H33N5O2/c1-17(2)21-16-31-24(30)29(21)22-11-12-25-23(27-22)26-18(3)20-9-7-19(8-10-20)15-28-13-5-4-6-14-28/h7-12,17-18,21H,4-6,13-16H2,1-3H3,(H,25,26,27)/t18-,21+/m0/s1
InChIKeyAFPMGWNANQXGBO-GHTZIAJQSA-N
MW423.56 g/mol
LogP4.62
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-[4-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489926) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(piperidin-1-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-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489926
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(piperidin-1-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(CN3CCCCC3)cc2)n1
InChIInChI=1S/C24H33N5O2/c1-17(2)21-16-31-24(30)29(21)22-11-12-25-23(27-22)26-18(3)20-9-7-19(8-10-20)15-28-13-5-4-6-14-28/h7-12,17-18,21H,4-6,13-16H2,1-3H3,(H,25,26,27)/t18-,21+/m0/s1
InChIKeyAFPMGWNANQXGBO-GHTZIAJQSA-N
XLogP4.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.62
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-(piperidin-1-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-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489926) is (4S)-3-[2-[[(1S)-1-[4-(piperidin-1-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-(piperidin-1-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-(piperidin-1-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(CN3CCCCC3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is AFPMGWNANQXGBO-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-17(2)21-16-31-24(30)29(21)22-11-12-25-23(27-22)26-18(3)20-9-7-19(8-10-20)15-28-13-5-4-6-14-28/h7-12,17-18,21H,4-6,13-16H2,1-3H3,(H,25,26,27)/t18-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 423.56 g/mol, XLogP of 4.62, 7 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-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).