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

C18H14Cl2N4OS — CID 90088078

IUPACN-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCc3cc(-c4ccc(Cl)cc4Cl)no3)ncnc2s1
InChIInChI=1S/C18H14Cl2N4OS/c1-2-12-7-14-17(22-9-23-18(14)26-12)21-8-11-6-16(24-25-11)13-4-3-10(19)5-15(13)20/h3-7,9H,2,8H2,1H3,(H,21,22,23)
InChIKeyBVYBOODAUKYXLM-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.83
Rot. Bonds5

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

N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 90088078) has the molecular formula C18H14Cl2N4OS and a molecular weight of 405.31 g/mol. Its IUPAC name is N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID90088078
Molecular FormulaC18H14Cl2N4OS
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC NameN-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCc3cc(-c4ccc(Cl)cc4Cl)no3)ncnc2s1
InChIInChI=1S/C18H14Cl2N4OS/c1-2-12-7-14-17(22-9-23-18(14)26-12)21-8-11-6-16(24-25-11)13-4-3-10(19)5-15(13)20/h3-7,9H,2,8H2,1H3,(H,21,22,23)
InChIKeyBVYBOODAUKYXLM-UHFFFAOYSA-N
XLogP5.83
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine (CID 90088078) is N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(NCc3cc(-c4ccc(Cl)cc4Cl)no3)ncnc2s1.
What is the InChIKey of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BVYBOODAUKYXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS/c1-2-12-7-14-17(22-9-23-18(14)26-12)21-8-11-6-16(24-25-11)13-4-3-10(19)5-15(13)20/h3-7,9H,2,8H2,1H3,(H,21,22,23).
What are the key properties of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 405.31 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90088078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).