(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H26N4O4 — CID 86730231

IUPAC(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1OC
InChIInChI=1S/C20H26N4O4/c1-12(2)15-11-28-20(25)24(15)18-8-9-21-19(23-18)22-13(3)14-6-7-16(26-4)17(10-14)27-5/h6-10,12-13,15H,11H2,1-5H3,(H,21,22,23)/t13?,15-/m1/s1
InChIKeyNIXWPEDNSULKIR-AWKYBWMHSA-N
MW386.45 g/mol
LogP3.65
Rot. Bonds7

About (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730231) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730231
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1OC
InChIInChI=1S/C20H26N4O4/c1-12(2)15-11-28-20(25)24(15)18-8-9-21-19(23-18)22-13(3)14-6-7-16(26-4)17(10-14)27-5/h6-10,12-13,15H,11H2,1-5H3,(H,21,22,23)/t13?,15-/m1/s1
InChIKeyNIXWPEDNSULKIR-AWKYBWMHSA-N
XLogP3.65
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730231) is (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is COc1ccc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1OC.
What is the InChIKey of (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NIXWPEDNSULKIR-AWKYBWMHSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)15-11-28-20(25)24(15)18-8-9-21-19(23-18)22-13(3)14-6-7-16(26-4)17(10-14)27-5/h6-10,12-13,15H,11H2,1-5H3,(H,21,22,23)/t13?,15-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 386.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).