6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide

C35H51N9O3S2 — CID 11845496

About 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide

6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 11845496) has the molecular formula C35H51N9O3S2 and a molecular weight of 709.99 g/mol. Its IUPAC name is 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 11845496
• Molecular Formula: C35H51N9O3S2
• Molecular Weight: 709.99 g/mol
• Exact Mass: 709.36
• IUPAC Name: 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide
• SMILES: CC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN)c3SCCN)ncn2)c1
• InChI: InChI=1S/C35H51N9O3S2/c1-34(2,3)21-15-23(39)30(48-13-11-37)24(16-21)43-32(46)27-19-28(41-20-40-27)33(47)44-26-18-22(35(4,5)6)17-25(31(26)49-14-12-38)42-29(45)9-7-8-10-36/h15-20H,7-14,36-39H2,1-6H3,(H,42,45)(H,43,46)(H,44,47)
• InChIKey: UQCAIJQDFGEUPM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 217.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	709.99
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide (CID 11845496) is 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide is CC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN)c3SCCN)ncn2)c1.

What is the InChIKey of 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is UQCAIJQDFGEUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N9O3S2/c1-34(2,3)21-15-23(39)30(48-13-11-37)24(16-21)43-32(46)27-19-28(41-20-40-27)33(47)44-26-18-22(35(4,5)6)17-25(31(26)49-14-12-38)42-29(45)9-7-8-10-36/h15-20H,7-14,36-39H2,1-6H3,(H,42,45)(H,43,46)(H,44,47).

What are the key properties of 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide?

6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 709.99 g/mol, XLogP of 5.33, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11845496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).