tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate

C24H22N4O2 — CID 68910825

IUPACtert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc3nc(N)nc(-c4ccccc4)c3n2)c1
InChIInChI=1S/C24H22N4O2/c1-24(2,3)30-22(29)17-11-7-10-16(14-17)18-12-13-19-21(26-18)20(28-23(25)27-19)15-8-5-4-6-9-15/h4-14H,1-3H3,(H2,25,27,28)
InChIKeyDKUCBRROCVWYTQ-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate

tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate (PubChem CID 68910825) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
PubChem CID68910825
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Nametert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc3nc(N)nc(-c4ccccc4)c3n2)c1
InChIInChI=1S/C24H22N4O2/c1-24(2,3)30-22(29)17-11-7-10-16(14-17)18-12-13-19-21(26-18)20(28-23(25)27-19)15-8-5-4-6-9-15/h4-14H,1-3H3,(H2,25,27,28)
InChIKeyDKUCBRROCVWYTQ-UHFFFAOYSA-N
XLogP4.90
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
The IUPAC name of tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate (CID 68910825) is tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate is CC(C)(C)OC(=O)c1cccc(-c2ccc3nc(N)nc(-c4ccccc4)c3n2)c1.
What is the InChIKey of tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
The InChIKey is DKUCBRROCVWYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-24(2,3)30-22(29)17-11-7-10-16(14-17)18-12-13-19-21(26-18)20(28-23(25)27-19)15-8-5-4-6-9-15/h4-14H,1-3H3,(H2,25,27,28).
What are the key properties of tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate has a molecular weight of 398.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 68910825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).