N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

C20H21N5OS2 — CID 44522309

IUPACN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCc1nc(-c2nc(NCCc3c(C)noc3C)ncc2-c2ccsc2)sc1C
InChIInChI=1S/C20H21N5OS2/c1-11-14(4)28-19(23-11)18-17(15-6-8-27-10-15)9-22-20(24-18)21-7-5-16-12(2)25-26-13(16)3/h6,8-10H,5,7H2,1-4H3,(H,21,22,24)
InChIKeyUKSHASWQJYJZHC-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.20
Rot. Bonds6

About N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (PubChem CID 44522309) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
PubChem CID44522309
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCc1nc(-c2nc(NCCc3c(C)noc3C)ncc2-c2ccsc2)sc1C
InChIInChI=1S/C20H21N5OS2/c1-11-14(4)28-19(23-11)18-17(15-6-8-27-10-15)9-22-20(24-18)21-7-5-16-12(2)25-26-13(16)3/h6,8-10H,5,7H2,1-4H3,(H,21,22,24)
InChIKeyUKSHASWQJYJZHC-UHFFFAOYSA-N
XLogP5.20
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (CID 44522309) is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is Cc1nc(-c2nc(NCCc3c(C)noc3C)ncc2-c2ccsc2)sc1C.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is UKSHASWQJYJZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-11-14(4)28-19(23-11)18-17(15-6-8-27-10-15)9-22-20(24-18)21-7-5-16-12(2)25-26-13(16)3/h6,8-10H,5,7H2,1-4H3,(H,21,22,24).
What are the key properties of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 411.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 44522309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).