7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H35N5O3Si — CID 10370399

IUPAC7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2Cc3cnc(Nc4ccc(O[Si](C)(C)C(C)(C)C)cc4)nc3N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H35N5O3Si/c1-31(2,3)40(5,6)39-27-16-12-23(13-17-27)33-29-32-20-22-21-35(24-14-18-26(38-4)19-15-24)30(37)36(28(22)34-29)25-10-8-7-9-11-25/h7-20H,21H2,1-6H3,(H,32,33,34)
InChIKeyPNKKGUJOFFIYFS-UHFFFAOYSA-N
MW553.74 g/mol
LogP7.89
Rot. Bonds7

About 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 10370399) has the molecular formula C31H35N5O3Si and a molecular weight of 553.74 g/mol. Its IUPAC name is 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID10370399
Molecular FormulaC31H35N5O3Si
Molecular Weight553.74 g/mol
Exact Mass553.25
IUPAC Name7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2Cc3cnc(Nc4ccc(O[Si](C)(C)C(C)(C)C)cc4)nc3N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H35N5O3Si/c1-31(2,3)40(5,6)39-27-16-12-23(13-17-27)33-29-32-20-22-21-35(24-14-18-26(38-4)19-15-24)30(37)36(28(22)34-29)25-10-8-7-9-11-25/h7-20H,21H2,1-6H3,(H,32,33,34)
InChIKeyPNKKGUJOFFIYFS-UHFFFAOYSA-N
XLogP7.89
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 10370399) is 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2Cc3cnc(Nc4ccc(O[Si](C)(C)C(C)(C)C)cc4)nc3N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PNKKGUJOFFIYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3Si/c1-31(2,3)40(5,6)39-27-16-12-23(13-17-27)33-29-32-20-22-21-35(24-14-18-26(38-4)19-15-24)30(37)36(28(22)34-29)25-10-8-7-9-11-25/h7-20H,21H2,1-6H3,(H,32,33,34).
What are the key properties of 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 553.74 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 10370399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).