methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate

C10H13N7O2 — CID 176683149

IUPACmethyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1cc(-n2ncnc2C(C)N)ncn1
InChIInChI=1S/C10H13N7O2/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2/h3-6H,11H2,1-2H3,(H,12,13,16,18)
InChIKeyAMFZNLUMQDGNPB-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.26
Rot. Bonds3

About methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate

methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 176683149) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate
PubChem CID176683149
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Namemethyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1cc(-n2ncnc2C(C)N)ncn1
InChIInChI=1S/C10H13N7O2/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2/h3-6H,11H2,1-2H3,(H,12,13,16,18)
InChIKeyAMFZNLUMQDGNPB-UHFFFAOYSA-N
XLogP0.26
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate (CID 176683149) is methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate is COC(=O)Nc1cc(-n2ncnc2C(C)N)ncn1.
What is the InChIKey of methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is AMFZNLUMQDGNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2/h3-6H,11H2,1-2H3,(H,12,13,16,18).
What are the key properties of methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate?
methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 263.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[5-(1-aminoethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 176683149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).