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

C24H27N5O2 — CID 71543220

IUPAC(4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccn1
InChIInChI=1S/C24H27N5O2/c1-15(2)21-14-31-24(30)29(21)22-10-12-26-23(28-22)27-17(4)18-5-7-19(8-6-18)20-9-11-25-16(3)13-20/h5-13,15,17,21H,14H2,1-4H3,(H,26,27,28)/t17-,21+/m0/s1
InChIKeyAKDVDANZDBZQKJ-LAUBAEHRSA-N
MW417.51 g/mol
LogP5.00
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71543220) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)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-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71543220
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccn1
InChIInChI=1S/C24H27N5O2/c1-15(2)21-14-31-24(30)29(21)22-10-12-26-23(28-22)27-17(4)18-5-7-19(8-6-18)20-9-11-25-16(3)13-20/h5-13,15,17,21H,14H2,1-4H3,(H,26,27,28)/t17-,21+/m0/s1
InChIKeyAKDVDANZDBZQKJ-LAUBAEHRSA-N
XLogP5.00
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.00
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-methyl-4-pyridinyl)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-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71543220) is (4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)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-methyl-4-pyridinyl)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-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccn1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is AKDVDANZDBZQKJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15(2)21-14-31-24(30)29(21)22-10-12-26-23(28-22)27-17(4)18-5-7-19(8-6-18)20-9-11-25-16(3)13-20/h5-13,15,17,21H,14H2,1-4H3,(H,26,27,28)/t17-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 417.51 g/mol, XLogP of 5.00, 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-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71543220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).