tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

C20H23N7O3 — CID 123439067

About tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (PubChem CID 123439067) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
• PubChem CID: 123439067
• Molecular Formula: C20H23N7O3
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.19
• IUPAC Name: tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(N=O)ccc3C)n2)n[nH]1
• InChI: InChI=1S/C20H23N7O3/c1-12-6-7-14(26-29)11-15(12)22-18-21-9-8-16(23-18)27(17-10-13(2)24-25-17)19(28)30-20(3,4)5/h6-11H,1-5H3,(H,24,25)(H,21,22,23)
• InChIKey: YGZVEJYUYNPVDT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 125.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The IUPAC name of tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (CID 123439067) is tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

What is the SMILES notation for tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The canonical SMILES for tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(N=O)ccc3C)n2)n[nH]1.

What is the InChIKey of tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The InChIKey is YGZVEJYUYNPVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12-6-7-14(26-29)11-15(12)22-18-21-9-8-16(23-18)27(17-10-13(2)24-25-17)19(28)30-20(3,4)5/h6-11H,1-5H3,(H,24,25)(H,21,22,23).

What are the key properties of tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate has a molecular weight of 409.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is sourced from PubChem (CID 123439067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).