[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid

C14H14N3O3PS — CID 74766013

IUPAC[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid
SMILESCc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1
InChIInChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
InChIKeyXFTKJMGEXNVSAO-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.21
Rot. Bonds4

About [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid

[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid (PubChem CID 74766013) has the molecular formula C14H14N3O3PS and a molecular weight of 335.33 g/mol. Its IUPAC name is [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid
PubChem CID74766013
Molecular FormulaC14H14N3O3PS
Molecular Weight335.33 g/mol
Exact Mass335.05
IUPAC Name[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid
SMILESCc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1
InChIInChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
InChIKeyXFTKJMGEXNVSAO-UHFFFAOYSA-N
XLogP3.21
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid?
The IUPAC name of [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid (CID 74766013) is [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid?
The canonical SMILES for [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid is Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1.
What is the InChIKey of [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid?
The InChIKey is XFTKJMGEXNVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20).
What are the key properties of [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid?
[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid has a molecular weight of 335.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid is sourced from PubChem (CID 74766013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).