3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea

C16H15N7O3 — CID 162650916

IUPAC3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea
SMILESCOCCOc1cc(NC(=O)N(C)c2ccnc(C#N)n2)ncc1C#N
InChIInChI=1S/C16H15N7O3/c1-23(15-3-4-19-14(9-18)21-15)16(24)22-13-7-12(26-6-5-25-2)11(8-17)10-20-13/h3-4,7,10H,5-6H2,1-2H3,(H,20,22,24)
InChIKeyIYVSSQRZIKZEKQ-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.31
Rot. Bonds6

About 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea

3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea (PubChem CID 162650916) has the molecular formula C16H15N7O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea.

Molecular Properties

Compound Name3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea
PubChem CID162650916
Molecular FormulaC16H15N7O3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea
SMILESCOCCOc1cc(NC(=O)N(C)c2ccnc(C#N)n2)ncc1C#N
InChIInChI=1S/C16H15N7O3/c1-23(15-3-4-19-14(9-18)21-15)16(24)22-13-7-12(26-6-5-25-2)11(8-17)10-20-13/h3-4,7,10H,5-6H2,1-2H3,(H,20,22,24)
InChIKeyIYVSSQRZIKZEKQ-UHFFFAOYSA-N
XLogP1.31
TPSA137.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea?
The IUPAC name of 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea (CID 162650916) is 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea.
What is the SMILES notation for 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea?
The canonical SMILES for 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea is COCCOc1cc(NC(=O)N(C)c2ccnc(C#N)n2)ncc1C#N.
What is the InChIKey of 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea?
The InChIKey is IYVSSQRZIKZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3/c1-23(15-3-4-19-14(9-18)21-15)16(24)22-13-7-12(26-6-5-25-2)11(8-17)10-20-13/h3-4,7,10H,5-6H2,1-2H3,(H,20,22,24).
What are the key properties of 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea?
3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea has a molecular weight of 353.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-1-(2-cyanopyrimidin-4-yl)-1-methylurea is sourced from PubChem (CID 162650916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).