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

C21H30N4O2 — CID 89490066

IUPAC(4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H30N4O2/c1-13(2)17-11-27-20(26)25(17)18-3-4-22-19(24-18)23-12-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,13-17H,5-12H2,1-2H3,(H,22,23,24)/t14?,15?,16?,17-,21?/m1/s1
InChIKeyZQVOGZLUHLFRCV-JRQWYPPZSA-N
MW370.50 g/mol
LogP4.09
Rot. Bonds5

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

(4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490066) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490066
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H30N4O2/c1-13(2)17-11-27-20(26)25(17)18-3-4-22-19(24-18)23-12-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,13-17H,5-12H2,1-2H3,(H,22,23,24)/t14?,15?,16?,17-,21?/m1/s1
InChIKeyZQVOGZLUHLFRCV-JRQWYPPZSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490066) is (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZQVOGZLUHLFRCV-JRQWYPPZSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-13(2)17-11-27-20(26)25(17)18-3-4-22-19(24-18)23-12-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,13-17H,5-12H2,1-2H3,(H,22,23,24)/t14?,15?,16?,17-,21?/m1/s1.
What are the key properties of (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 370.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(1-adamantylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).