1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea

C13H10Cl2N6O — CID 164609590

IUPAC1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1C#N
InChIInChI=1S/C13H10Cl2N6O/c1-7-2-12(17-6-8(7)5-16)20-21-13(22)18-9-3-10(14)19-11(15)4-9/h2-4,6H,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyRIPMADSTXJPNME-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.11
Rot. Bonds3

About 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea

1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea (PubChem CID 164609590) has the molecular formula C13H10Cl2N6O and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea
PubChem CID164609590
Molecular FormulaC13H10Cl2N6O
Molecular Weight337.17 g/mol
Exact Mass336.03
IUPAC Name1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1C#N
InChIInChI=1S/C13H10Cl2N6O/c1-7-2-12(17-6-8(7)5-16)20-21-13(22)18-9-3-10(14)19-11(15)4-9/h2-4,6H,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyRIPMADSTXJPNME-UHFFFAOYSA-N
XLogP3.11
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea?
The IUPAC name of 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea (CID 164609590) is 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea?
The canonical SMILES for 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea is Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1C#N.
What is the InChIKey of 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea?
The InChIKey is RIPMADSTXJPNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N6O/c1-7-2-12(17-6-8(7)5-16)20-21-13(22)18-9-3-10(14)19-11(15)4-9/h2-4,6H,1H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea?
1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea has a molecular weight of 337.17 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-4-methyl-2-pyridinyl)amino]-3-(2,6-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 164609590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).