N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride

C19H15ClIN3OS — CID 44523381

IUPACN-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Ic1cc(Nc2ncnc3ccsc23)ccc1OCc1ccccc1
InChIInChI=1S/C19H14IN3OS.ClH/c20-15-10-14(23-19-18-16(8-9-25-18)21-12-22-19)6-7-17(15)24-11-13-4-2-1-3-5-13;/h1-10,12H,11H2,(H,21,22,23);1H
InChIKeyLKQBXYKXTCESIX-UHFFFAOYSA-N
MW495.77 g/mol
LogP6.04
Rot. Bonds5

About N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride

N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44523381) has the molecular formula C19H15ClIN3OS and a molecular weight of 495.77 g/mol. Its IUPAC name is N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID44523381
Molecular FormulaC19H15ClIN3OS
Molecular Weight495.77 g/mol
Exact Mass494.97
IUPAC NameN-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Ic1cc(Nc2ncnc3ccsc23)ccc1OCc1ccccc1
InChIInChI=1S/C19H14IN3OS.ClH/c20-15-10-14(23-19-18-16(8-9-25-18)21-12-22-19)6-7-17(15)24-11-13-4-2-1-3-5-13;/h1-10,12H,11H2,(H,21,22,23);1H
InChIKeyLKQBXYKXTCESIX-UHFFFAOYSA-N
XLogP6.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride (CID 44523381) is N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride is Cl.Ic1cc(Nc2ncnc3ccsc23)ccc1OCc1ccccc1.
What is the InChIKey of N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is LKQBXYKXTCESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN3OS.ClH/c20-15-10-14(23-19-18-16(8-9-25-18)21-12-22-19)6-7-17(15)24-11-13-4-2-1-3-5-13;/h1-10,12H,11H2,(H,21,22,23);1H.
What are the key properties of N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 495.77 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44523381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).