[2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate

C11H19N5O3 — CID 122601855

IUPAC[2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1nc(N)nc(OCC(C)C)c1N
InChIInChI=1S/C11H19N5O3/c1-4-14-11(17)19-9-7(12)8(15-10(13)16-9)18-5-6(2)3/h6H,4-5,12H2,1-3H3,(H,14,17)(H2,13,15,16)
InChIKeyKSZCGJKIPVQLDR-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.78
Rot. Bonds5

About [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate

[2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate (PubChem CID 122601855) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate
PubChem CID122601855
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name[2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1nc(N)nc(OCC(C)C)c1N
InChIInChI=1S/C11H19N5O3/c1-4-14-11(17)19-9-7(12)8(15-10(13)16-9)18-5-6(2)3/h6H,4-5,12H2,1-3H3,(H,14,17)(H2,13,15,16)
InChIKeyKSZCGJKIPVQLDR-UHFFFAOYSA-N
XLogP0.78
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate?
The IUPAC name of [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate (CID 122601855) is [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate.
What is the SMILES notation for [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate?
The canonical SMILES for [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate is CCNC(=O)Oc1nc(N)nc(OCC(C)C)c1N.
What is the InChIKey of [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate?
The InChIKey is KSZCGJKIPVQLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-4-14-11(17)19-9-7(12)8(15-10(13)16-9)18-5-6(2)3/h6H,4-5,12H2,1-3H3,(H,14,17)(H2,13,15,16).
What are the key properties of [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate?
[2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate has a molecular weight of 269.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-diamino-6-(2-methylpropoxy)pyrimidin-4-yl] N-ethylcarbamate is sourced from PubChem (CID 122601855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).