methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate

C10H11N7O3 — CID 112524310

IUPACmethyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)Nc2ccncn2)n1
InChIInChI=1S/C10H11N7O3/c1-20-10(19)15-8-4-13-17(16-8)5-9(18)14-7-2-3-11-6-12-7/h2-4,6H,5H2,1H3,(H,15,16,19)(H,11,12,14,18)
InChIKeyUBBICMGUFVIIAA-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.11
Rot. Bonds4

About methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate

methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate (PubChem CID 112524310) has the molecular formula C10H11N7O3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
PubChem CID112524310
Molecular FormulaC10H11N7O3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)Nc2ccncn2)n1
InChIInChI=1S/C10H11N7O3/c1-20-10(19)15-8-4-13-17(16-8)5-9(18)14-7-2-3-11-6-12-7/h2-4,6H,5H2,1H3,(H,15,16,19)(H,11,12,14,18)
InChIKeyUBBICMGUFVIIAA-UHFFFAOYSA-N
XLogP-0.11
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)acetamide
CID 71805365
1-(3-Imidazol-1-ylpropyl)-3-[1-(3-methoxypropyl)pyrazol-3-yl]urea
CID 72007995
1-(2-Imidazol-1-ylethyl)-3-[1-(3-methoxypropyl)pyrazol-3-yl]urea
CID 72008016
2-(2-methyl-1H-imidazol-1-yl)-N-(1-methyl-1H-pyrazol-5-yl)acetamide
CID 46988914
N-(1-methyl-1H-pyrazol-3-yl)-N~3~-pyrimidin-2-yl-beta-alaninamide
CID 71706593
N~2~-methyl-N~2~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N~1~-(1-methyl-1H-pyrazol-3-yl)glycinamide
CID 91834462
N-[6-(acetylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]acetamide
CID 56643115
Ethyl pyrazolo[1,5-a]pyrimidin-6-ylcarbamate
CID 91629121
Tert-butyl pyrazolo[1,5-A]pyrimidin-2-ylcarbamate
CID 71742957
4-(3,5-Dimethyl-1,2,4-triazol-1-yl)pyrimidine-2-carboxamide
CID 123478699
[6-[(1-Methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamic acid
CID 129071302
tert-butyl N-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate
CID 129087778

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate (CID 112524310) is methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)Nc2ccncn2)n1.
What is the InChIKey of methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
The InChIKey is UBBICMGUFVIIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O3/c1-20-10(19)15-8-4-13-17(16-8)5-9(18)14-7-2-3-11-6-12-7/h2-4,6H,5H2,1H3,(H,15,16,19)(H,11,12,14,18).
What are the key properties of methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate has a molecular weight of 277.24 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112524310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).