N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine

C17H13BrN4OS — CID 73442559

IUPACN-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3cc(-c4ccc(Br)cc4)no3)ncnc2s1
InChIInChI=1S/C17H13BrN4OS/c1-10-6-14-16(20-9-21-17(14)24-10)19-8-13-7-15(22-23-13)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3,(H,19,20,21)
InChIKeyHOXVMILAWXMUGB-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.03
Rot. Bonds4

About N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine

N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 73442559) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID73442559
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC NameN-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3cc(-c4ccc(Br)cc4)no3)ncnc2s1
InChIInChI=1S/C17H13BrN4OS/c1-10-6-14-16(20-9-21-17(14)24-10)19-8-13-7-15(22-23-13)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3,(H,19,20,21)
InChIKeyHOXVMILAWXMUGB-UHFFFAOYSA-N
XLogP5.03
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine (CID 73442559) is N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCc3cc(-c4ccc(Br)cc4)no3)ncnc2s1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HOXVMILAWXMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c1-10-6-14-16(20-9-21-17(14)24-10)19-8-13-7-15(22-23-13)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3,(H,19,20,21).
What are the key properties of N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 401.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 73442559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).