1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea

C12H13Cl2N7O — CID 164621523

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea
SMILESCNc1cc(C)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
InChIInChI=1S/C12H13Cl2N7O/c1-6-3-10(15-2)19-11(16-6)20-21-12(22)17-7-4-8(13)18-9(14)5-7/h3-5H,1-2H3,(H2,15,16,19,20)(H2,17,18,21,22)
InChIKeyFZBMIKJVIIESRJ-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.68
Rot. Bonds4

About 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea (PubChem CID 164621523) has the molecular formula C12H13Cl2N7O and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea
PubChem CID164621523
Molecular FormulaC12H13Cl2N7O
Molecular Weight342.19 g/mol
Exact Mass341.06
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea
SMILESCNc1cc(C)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
InChIInChI=1S/C12H13Cl2N7O/c1-6-3-10(15-2)19-11(16-6)20-21-12(22)17-7-4-8(13)18-9(14)5-7/h3-5H,1-2H3,(H2,15,16,19,20)(H2,17,18,21,22)
InChIKeyFZBMIKJVIIESRJ-UHFFFAOYSA-N
XLogP2.68
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea (CID 164621523) is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea is CNc1cc(C)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea?
The InChIKey is FZBMIKJVIIESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N7O/c1-6-3-10(15-2)19-11(16-6)20-21-12(22)17-7-4-8(13)18-9(14)5-7/h3-5H,1-2H3,(H2,15,16,19,20)(H2,17,18,21,22).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea has a molecular weight of 342.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]urea is sourced from PubChem (CID 164621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).