4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane

C20H24Cl2N8OS — CID 143167660

IUPAC4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.CCN(C)CCOc1cc(-c2nc(N)nc3sc(-c4nn[nH]n4)cc23)c(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N8OS.C2H6/c1-3-28(2)4-5-29-13-6-9(11(19)8-12(13)20)15-10-7-14(16-24-26-27-25-16)30-17(10)23-18(21)22-15;1-2/h6-8H,3-5H2,1-2H3,(H2,21,22,23)(H,24,25,26,27);1-2H3
InChIKeyPQLPJIBZOXQKSH-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.78
Rot. Bonds7

About 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane

4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane (PubChem CID 143167660) has the molecular formula C20H24Cl2N8OS and a molecular weight of 495.44 g/mol. Its IUPAC name is 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane
PubChem CID143167660
Molecular FormulaC20H24Cl2N8OS
Molecular Weight495.44 g/mol
Exact Mass494.12
IUPAC Name4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.CCN(C)CCOc1cc(-c2nc(N)nc3sc(-c4nn[nH]n4)cc23)c(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N8OS.C2H6/c1-3-28(2)4-5-29-13-6-9(11(19)8-12(13)20)15-10-7-14(16-24-26-27-25-16)30-17(10)23-18(21)22-15;1-2/h6-8H,3-5H2,1-2H3,(H2,21,22,23)(H,24,25,26,27);1-2H3
InChIKeyPQLPJIBZOXQKSH-UHFFFAOYSA-N
XLogP4.78
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane?
The IUPAC name of 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane (CID 143167660) is 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane.
What is the SMILES notation for 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane?
The canonical SMILES for 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane is CC.CCN(C)CCOc1cc(-c2nc(N)nc3sc(-c4nn[nH]n4)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane?
The InChIKey is PQLPJIBZOXQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N8OS.C2H6/c1-3-28(2)4-5-29-13-6-9(11(19)8-12(13)20)15-10-7-14(16-24-26-27-25-16)30-17(10)23-18(21)22-15;1-2/h6-8H,3-5H2,1-2H3,(H2,21,22,23)(H,24,25,26,27);1-2H3.
What are the key properties of 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane?
4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane has a molecular weight of 495.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane is sourced from PubChem (CID 143167660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).