[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid

C9H10N4O4 — CID 174174238

IUPAC[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
SMILESCOc1nc(NC(=O)O)nc(OC)c1CC#N
InChIInChI=1S/C9H10N4O4/c1-16-6-5(3-4-10)7(17-2)12-8(11-6)13-9(14)15/h3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyOXRIERRVSORDCC-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.65
Rot. Bonds4

About [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid

[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid (PubChem CID 174174238) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
PubChem CID174174238
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
SMILESCOc1nc(NC(=O)O)nc(OC)c1CC#N
InChIInChI=1S/C9H10N4O4/c1-16-6-5(3-4-10)7(17-2)12-8(11-6)13-9(14)15/h3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyOXRIERRVSORDCC-UHFFFAOYSA-N
XLogP0.65
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
The IUPAC name of [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid (CID 174174238) is [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
The canonical SMILES for [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid is COc1nc(NC(=O)O)nc(OC)c1CC#N.
What is the InChIKey of [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
The InChIKey is OXRIERRVSORDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-16-6-5(3-4-10)7(17-2)12-8(11-6)13-9(14)15/h3H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid has a molecular weight of 238.20 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174174238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).