N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine

C12H6BrClIN3S — CID 114261123

IUPACN-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine
SMILESClc1nc(Nc2cc(Br)ccc2I)c2ccsc2n1
InChIInChI=1S/C12H6BrClIN3S/c13-6-1-2-8(15)9(5-6)16-10-7-3-4-19-11(7)18-12(14)17-10/h1-5H,(H,16,17,18)
InChIKeyRBGNXPOZYZMESA-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.46
Rot. Bonds2

About N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine

N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine (PubChem CID 114261123) has the molecular formula C12H6BrClIN3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine
PubChem CID114261123
Molecular FormulaC12H6BrClIN3S
Molecular Weight466.53 g/mol
Exact Mass464.82
IUPAC NameN-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine
SMILESClc1nc(Nc2cc(Br)ccc2I)c2ccsc2n1
InChIInChI=1S/C12H6BrClIN3S/c13-6-1-2-8(15)9(5-6)16-10-7-3-4-19-11(7)18-12(14)17-10/h1-5H,(H,16,17,18)
InChIKeyRBGNXPOZYZMESA-UHFFFAOYSA-N
XLogP5.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,5-dibromophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320957
4-bromo-2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
CID 107800057
2-chloro-N-(4-fluoro-2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320393
2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066169
N-(3-bromo-5-methoxyphenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine
CID 103322284
2-chloro-N-(3-chloro-2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 93214079
2-chloro-N-(2,3-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066171
2-chloro-N-(3,5-dichloro-4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 107576856
2-chloro-N-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066220
4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 82066162
2-chloro-N-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320380
2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801722

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine (CID 114261123) is N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine is Clc1nc(Nc2cc(Br)ccc2I)c2ccsc2n1.
What is the InChIKey of N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RBGNXPOZYZMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClIN3S/c13-6-1-2-8(15)9(5-6)16-10-7-3-4-19-11(7)18-12(14)17-10/h1-5H,(H,16,17,18).
What are the key properties of N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine?
N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine has a molecular weight of 466.53 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-iodophenyl)-2-chlorothieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 114261123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).