6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

C44H39N13O6 — CID 162153529

About 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 162153529) has the molecular formula C44H39N13O6 and a molecular weight of 845.88 g/mol. Its IUPAC name is 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 162153529
• Molecular Formula: C44H39N13O6
• Molecular Weight: 845.88 g/mol
• Exact Mass: 845.31
• IUPAC Name: 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
• SMILES: COc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(-c4nn[nH]n4)cc3)ncn2)c1.[C-]#[N+]c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC)c3)ncn2)cc1
• InChI: InChI=1S/C22H20N8O3.C22H19N5O3/c1-33-17-4-2-3-15(9-17)12-24-22(32)19-10-18(25-13-26-19)21(31)23-11-14-5-7-16(8-6-14)20-27-29-30-28-20;1-23-17-8-6-15(7-9-17)12-24-21(28)19-11-20(27-14-26-19)22(29)25-13-16-4-3-5-18(10-16)30-2/h2-10,13H,11-12H2,1H3,(H,23,31)(H,24,32)(H,27,28,29,30);3-11,14H,12-13H2,2H3,(H,24,28)(H,25,29)
• InChIKey: ZLNIZPFDUXMUBW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 245.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.88
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 162153529) is 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is COc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(-c4nn[nH]n4)cc3)ncn2)c1.[C-]#[N+]c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC)c3)ncn2)cc1.

What is the InChIKey of 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is ZLNIZPFDUXMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3.C22H19N5O3/c1-33-17-4-2-3-15(9-17)12-24-22(32)19-10-18(25-13-26-19)21(31)23-11-14-5-7-16(8-6-14)20-27-29-30-28-20;1-23-17-8-6-15(7-9-17)12-24-21(28)19-11-20(27-14-26-19)22(29)25-13-16-4-3-5-18(10-16)30-2/h2-10,13H,11-12H2,1H3,(H,23,31)(H,24,32)(H,27,28,29,30);3-11,14H,12-13H2,2H3,(H,24,28)(H,25,29).

What are the key properties of 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?

6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 845.88 g/mol, XLogP of 4.42, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 162153529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).