N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine

C21H32N3O4P — CID 166527052

IUPACN-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine
SMILESCCOP(=O)(CCC1CCC(Nc2ncnc3c(OC)cccc23)CC1)OCC
InChIInChI=1S/C21H32N3O4P/c1-4-27-29(25,28-5-2)14-13-16-9-11-17(12-10-16)24-21-18-7-6-8-19(26-3)20(18)22-15-23-21/h6-8,15-17H,4-5,9-14H2,1-3H3,(H,22,23,24)
InChIKeySYWOLSUIVBHJDJ-UHFFFAOYSA-N
MW421.48 g/mol
LogP5.27
Rot. Bonds10

About N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine

N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine (PubChem CID 166527052) has the molecular formula C21H32N3O4P and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine
PubChem CID166527052
Molecular FormulaC21H32N3O4P
Molecular Weight421.48 g/mol
Exact Mass421.21
IUPAC NameN-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine
SMILESCCOP(=O)(CCC1CCC(Nc2ncnc3c(OC)cccc23)CC1)OCC
InChIInChI=1S/C21H32N3O4P/c1-4-27-29(25,28-5-2)14-13-16-9-11-17(12-10-16)24-21-18-7-6-8-19(26-3)20(18)22-15-23-21/h6-8,15-17H,4-5,9-14H2,1-3H3,(H,22,23,24)
InChIKeySYWOLSUIVBHJDJ-UHFFFAOYSA-N
XLogP5.27
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine?
The IUPAC name of N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine (CID 166527052) is N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine?
The canonical SMILES for N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine is CCOP(=O)(CCC1CCC(Nc2ncnc3c(OC)cccc23)CC1)OCC.
What is the InChIKey of N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine?
The InChIKey is SYWOLSUIVBHJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O4P/c1-4-27-29(25,28-5-2)14-13-16-9-11-17(12-10-16)24-21-18-7-6-8-19(26-3)20(18)22-15-23-21/h6-8,15-17H,4-5,9-14H2,1-3H3,(H,22,23,24).
What are the key properties of N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine?
N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine has a molecular weight of 421.48 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 166527052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).