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

C16H15Cl2N7O — CID 164622777

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C16H15Cl2N7O/c1-9-3-15(19-7-12(9)10-6-20-25(2)8-10)23-24-16(26)21-11-4-13(17)22-14(18)5-11/h3-8H,1-2H3,(H,19,23)(H2,21,22,24,26)
InChIKeyWXWNPQSQCBBZMR-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.64
Rot. Bonds4

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

1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea (PubChem CID 164622777) has the molecular formula C16H15Cl2N7O and a molecular weight of 392.25 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea
PubChem CID164622777
Molecular FormulaC16H15Cl2N7O
Molecular Weight392.25 g/mol
Exact Mass391.07
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C16H15Cl2N7O/c1-9-3-15(19-7-12(9)10-6-20-25(2)8-10)23-24-16(26)21-11-4-13(17)22-14(18)5-11/h3-8H,1-2H3,(H,19,23)(H2,21,22,24,26)
InChIKeyWXWNPQSQCBBZMR-UHFFFAOYSA-N
XLogP3.64
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea (CID 164622777) is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea is Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea?
The InChIKey is WXWNPQSQCBBZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N7O/c1-9-3-15(19-7-12(9)10-6-20-25(2)8-10)23-24-16(26)21-11-4-13(17)22-14(18)5-11/h3-8H,1-2H3,(H,19,23)(H2,21,22,24,26).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea has a molecular weight of 392.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 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-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]urea is sourced from PubChem (CID 164622777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).