4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine

C28H44N6O3Si — CID 175885835

About 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine

4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine (PubChem CID 175885835) has the molecular formula C28H44N6O3Si and a molecular weight of 540.79 g/mol. Its IUPAC name is 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine
• PubChem CID: 175885835
• Molecular Formula: C28H44N6O3Si
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.32
• IUPAC Name: 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine
• SMILES: CCCC[C@](C)(CO[Si](C)(C)C(C)(C)C)Nc1nc(NCc2ccc(OC)cc2OC)nc2cncnc12
• InChI: InChI=1S/C28H44N6O3Si/c1-10-11-14-28(5,18-37-38(8,9)27(2,3)4)34-25-24-22(17-29-19-31-24)32-26(33-25)30-16-20-12-13-21(35-6)15-23(20)36-7/h12-13,15,17,19H,10-11,14,16,18H2,1-9H3,(H2,30,32,33,34)/t28-/m1/s1
• InChIKey: HCRCOPGYROZHFV-MUUNZHRXSA-N
• XLogP: 6.43
• TPSA: 103.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine (CID 175885835) is 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine is CCCC[C@](C)(CO[Si](C)(C)C(C)(C)C)Nc1nc(NCc2ccc(OC)cc2OC)nc2cncnc12.

What is the InChIKey of 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine?

The InChIKey is HCRCOPGYROZHFV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H44N6O3Si/c1-10-11-14-28(5,18-37-38(8,9)27(2,3)4)34-25-24-22(17-29-19-31-24)32-26(33-25)30-16-20-12-13-21(35-6)15-23(20)36-7/h12-13,15,17,19H,10-11,14,16,18H2,1-9H3,(H2,30,32,33,34)/t28-/m1/s1.

What are the key properties of 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine?

4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine has a molecular weight of 540.79 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175885835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).