N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide

C34H35N5O4 — CID 77244796

About N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide

N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide (PubChem CID 77244796) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide
• PubChem CID: 77244796
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide
• SMILES: CN1C(Cc2ccc(O)cc2)C(=O)N(Cc2cccc3ccccc23)CC2N(C(=O)NCc3ccccc3)CCC(=O)N21
• InChI: InChI=1S/C34H35N5O4/c1-36-30(20-24-14-16-28(40)17-15-24)33(42)37(22-27-12-7-11-26-10-5-6-13-29(26)27)23-31-38(19-18-32(41)39(31)36)34(43)35-21-25-8-3-2-4-9-25/h2-17,30-31,40H,18-23H2,1H3,(H,35,43)
• InChIKey: HDVYYLBEDLQPOX-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide?

The IUPAC name of N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide (CID 77244796) is N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide.

What is the SMILES notation for N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide?

The canonical SMILES for N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide is CN1C(Cc2ccc(O)cc2)C(=O)N(Cc2cccc3ccccc23)CC2N(C(=O)NCc3ccccc3)CCC(=O)N21.

What is the InChIKey of N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide?

The InChIKey is HDVYYLBEDLQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-36-30(20-24-14-16-28(40)17-15-24)33(42)37(22-27-12-7-11-26-10-5-6-13-29(26)27)23-31-38(19-18-32(41)39(31)36)34(43)35-21-25-8-3-2-4-9-25/h2-17,30-31,40H,18-23H2,1H3,(H,35,43).

What are the key properties of N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide?

N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide is sourced from PubChem (CID 77244796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).