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

C18H20Cl2N4O2 — CID 86730224

IUPAC(4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)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(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H20Cl2N4O2/c1-10(2)15-9-26-18(25)24(15)16-6-7-21-17(23-16)22-11(3)12-4-5-13(19)14(20)8-12/h4-8,10-11,15H,9H2,1-3H3,(H,21,22,23)/t11-,15+/m0/s1
InChIKeyQZEYGPXLALEWAY-XHDPSFHLSA-N
MW395.29 g/mol
LogP4.94
Rot. Bonds5

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

(4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730224) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730224
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name(4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)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(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H20Cl2N4O2/c1-10(2)15-9-26-18(25)24(15)16-6-7-21-17(23-16)22-11(3)12-4-5-13(19)14(20)8-12/h4-8,10-11,15H,9H2,1-3H3,(H,21,22,23)/t11-,15+/m0/s1
InChIKeyQZEYGPXLALEWAY-XHDPSFHLSA-N
XLogP4.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730224) is (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)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(Cl)c(Cl)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QZEYGPXLALEWAY-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-10(2)15-9-26-18(25)24(15)16-6-7-21-17(23-16)22-11(3)12-4-5-13(19)14(20)8-12/h4-8,10-11,15H,9H2,1-3H3,(H,21,22,23)/t11-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 395.29 g/mol, XLogP of 4.94, 5 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-(3,4-dichlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).