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

C21H27ClN4O2 — CID 164929002

IUPAC(4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-12(2)16-7-6-15(10-17(16)22)14(5)24-20-23-9-8-19(25-20)26-18(13(3)4)11-28-21(26)27/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18+/m0/s1
InChIKeySJXNMKGNJHLSPP-KBXCAEBGSA-N
MW402.93 g/mol
LogP5.41
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 164929002) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID164929002
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name(4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-12(2)16-7-6-15(10-17(16)22)14(5)24-20-23-9-8-19(25-20)26-18(13(3)4)11-28-21(26)27/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18+/m0/s1
InChIKeySJXNMKGNJHLSPP-KBXCAEBGSA-N
XLogP5.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)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-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 164929002) is (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)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-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1Cl.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is SJXNMKGNJHLSPP-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-12(2)16-7-6-15(10-17(16)22)14(5)24-20-23-9-8-19(25-20)26-18(13(3)4)11-28-21(26)27/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 402.93 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(3-chloro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 164929002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).