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

C17H17Cl2N7O — CID 164616769

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIInChI=1S/C17H17Cl2N7O/c1-9-4-16(20-7-12(9)13-8-26(3)25-10(13)2)23-24-17(27)21-11-5-14(18)22-15(19)6-11/h4-8H,1-3H3,(H,20,23)(H2,21,22,24,27)
InChIKeyUHHXLQZEDJHJPR-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.95
Rot. Bonds4

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

1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea (PubChem CID 164616769) has the molecular formula C17H17Cl2N7O and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea
PubChem CID164616769
Molecular FormulaC17H17Cl2N7O
Molecular Weight406.28 g/mol
Exact Mass405.09
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIInChI=1S/C17H17Cl2N7O/c1-9-4-16(20-7-12(9)13-8-26(3)25-10(13)2)23-24-17(27)21-11-5-14(18)22-15(19)6-11/h4-8H,1-3H3,(H,20,23)(H2,21,22,24,27)
InChIKeyUHHXLQZEDJHJPR-UHFFFAOYSA-N
XLogP3.95
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.95
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-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea (CID 164616769) is 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea is Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea?
The InChIKey is UHHXLQZEDJHJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N7O/c1-9-4-16(20-7-12(9)13-8-26(3)25-10(13)2)23-24-17(27)21-11-5-14(18)22-15(19)6-11/h4-8H,1-3H3,(H,20,23)(H2,21,22,24,27).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea has a molecular weight of 406.28 g/mol, XLogP of 3.95, 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-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]amino]urea is sourced from PubChem (CID 164616769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).