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

C20H23N7O3 — CID 123439067

IUPACtert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(N=O)ccc3C)n2)n[nH]1
InChIInChI=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)
InChIKeyYGZVEJYUYNPVDT-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.03
Rot. Bonds5

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 Nametert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
PubChem CID123439067
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Nametert-butyl N-[2-(2-methyl-5-nitrosoanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(N=O)ccc3C)n2)n[nH]1
InChIInChI=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)
InChIKeyYGZVEJYUYNPVDT-UHFFFAOYSA-N
XLogP5.03
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).