6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine

C14H14BrN3OS — CID 130341684

IUPAC6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOC1=CC[C@H](C)C(Nc2ncnc3cc(Br)sc23)=C1
InChIInChI=1S/C14H14BrN3OS/c1-8-3-4-9(19-2)5-10(8)18-14-13-11(16-7-17-14)6-12(15)20-13/h4-8H,3H2,1-2H3,(H,16,17,18)/t8-/m0/s1
InChIKeyKITAYZHNZFZXAJ-QMMMGPOBSA-N
MW352.26 g/mol
LogP4.32
Rot. Bonds3

About 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine

6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 130341684) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID130341684
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOC1=CC[C@H](C)C(Nc2ncnc3cc(Br)sc23)=C1
InChIInChI=1S/C14H14BrN3OS/c1-8-3-4-9(19-2)5-10(8)18-14-13-11(16-7-17-14)6-12(15)20-13/h4-8H,3H2,1-2H3,(H,16,17,18)/t8-/m0/s1
InChIKeyKITAYZHNZFZXAJ-QMMMGPOBSA-N
XLogP4.32
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine (CID 130341684) is 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine is COC1=CC[C@H](C)C(Nc2ncnc3cc(Br)sc23)=C1.
What is the InChIKey of 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is KITAYZHNZFZXAJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-8-3-4-9(19-2)5-10(8)18-14-13-11(16-7-17-14)6-12(15)20-13/h4-8H,3H2,1-2H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine?
6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 352.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(6S)-3-methoxy-6-methylcyclohexa-1,3-dien-1-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 130341684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).