N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine

C27H33N3O6P2S — CID 150386456

IUPACN-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOP(=O)(OCC)C(Nc1nc(-c2cccc(-c3ccccc3)c2)nc2sccc12)P(=O)(OCC)OCC
InChIInChI=1S/C27H33N3O6P2S/c1-5-33-37(31,34-6-2)27(38(32,35-7-3)36-8-4)30-25-23-17-18-39-26(23)29-24(28-25)22-16-12-15-21(19-22)20-13-10-9-11-14-20/h9-19,27H,5-8H2,1-4H3,(H,28,29,30)
InChIKeyHAUGXJKSHSZOBD-UHFFFAOYSA-N
MW589.59 g/mol
LogP8.25
Rot. Bonds14

About N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 150386456) has the molecular formula C27H33N3O6P2S and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID150386456
Molecular FormulaC27H33N3O6P2S
Molecular Weight589.59 g/mol
Exact Mass589.16
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOP(=O)(OCC)C(Nc1nc(-c2cccc(-c3ccccc3)c2)nc2sccc12)P(=O)(OCC)OCC
InChIInChI=1S/C27H33N3O6P2S/c1-5-33-37(31,34-6-2)27(38(32,35-7-3)36-8-4)30-25-23-17-18-39-26(23)29-24(28-25)22-16-12-15-21(19-22)20-13-10-9-11-14-20/h9-19,27H,5-8H2,1-4H3,(H,28,29,30)
InChIKeyHAUGXJKSHSZOBD-UHFFFAOYSA-N
XLogP8.25
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 150386456) is N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine is CCOP(=O)(OCC)C(Nc1nc(-c2cccc(-c3ccccc3)c2)nc2sccc12)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HAUGXJKSHSZOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6P2S/c1-5-33-37(31,34-6-2)27(38(32,35-7-3)36-8-4)30-25-23-17-18-39-26(23)29-24(28-25)22-16-12-15-21(19-22)20-13-10-9-11-14-20/h9-19,27H,5-8H2,1-4H3,(H,28,29,30).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 589.59 g/mol, XLogP of 8.25, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-2-(3-phenylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 150386456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).