1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea

C13H16N6O5 — CID 22403852

IUPAC1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)Nc2nc(OC)cc(OC)n2)n1
InChIInChI=1S/C13H16N6O5/c1-21-7-5-8(22-2)15-11(14-7)18-13(20)19-12-16-9(23-3)6-10(17-12)24-4/h5-6H,1-4H3,(H2,14,15,16,17,18,19,20)
InChIKeyKJTOWNISNRFWFN-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.94
Rot. Bonds6

About 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea

1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 22403852) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID22403852
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Name1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)Nc2nc(OC)cc(OC)n2)n1
InChIInChI=1S/C13H16N6O5/c1-21-7-5-8(22-2)15-11(14-7)18-13(20)19-12-16-9(23-3)6-10(17-12)24-4/h5-6H,1-4H3,(H2,14,15,16,17,18,19,20)
InChIKeyKJTOWNISNRFWFN-UHFFFAOYSA-N
XLogP0.94
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea (CID 22403852) is 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)Nc2nc(OC)cc(OC)n2)n1.
What is the InChIKey of 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is KJTOWNISNRFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-21-7-5-8(22-2)15-11(14-7)18-13(20)19-12-16-9(23-3)6-10(17-12)24-4/h5-6H,1-4H3,(H2,14,15,16,17,18,19,20).
What are the key properties of 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea?
1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 336.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 22403852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).