3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine

C24H25ClN4O3 — CID 53043714

IUPAC3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
SMILESCCOc1ccc(CCNc2nc(C)nc3c(-c4ccc(Cl)cc4)noc23)cc1OCC
InChIInChI=1S/C24H25ClN4O3/c1-4-30-19-11-6-16(14-20(19)31-5-2)12-13-26-24-23-22(27-15(3)28-24)21(29-32-23)17-7-9-18(25)10-8-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,26,27,28)
InChIKeyKJSGUMLFGMBUDN-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.70
Rot. Bonds9

About 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine

3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine (PubChem CID 53043714) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
PubChem CID53043714
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
SMILESCCOc1ccc(CCNc2nc(C)nc3c(-c4ccc(Cl)cc4)noc23)cc1OCC
InChIInChI=1S/C24H25ClN4O3/c1-4-30-19-11-6-16(14-20(19)31-5-2)12-13-26-24-23-22(27-15(3)28-24)21(29-32-23)17-7-9-18(25)10-8-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,26,27,28)
InChIKeyKJSGUMLFGMBUDN-UHFFFAOYSA-N
XLogP5.70
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine (CID 53043714) is 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine is CCOc1ccc(CCNc2nc(C)nc3c(-c4ccc(Cl)cc4)noc23)cc1OCC.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is KJSGUMLFGMBUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-4-30-19-11-6-16(14-20(19)31-5-2)12-13-26-24-23-22(27-15(3)28-24)21(29-32-23)17-7-9-18(25)10-8-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine?
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 452.94 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 53043714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).