1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea

C17H18Cl2N6O2 — CID 88875503

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1noc2nc(N(C)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIInChI=1S/C17H18Cl2N6O2/c1-8(2)11-7-14(22-16-15(11)9(3)24-27-16)25(4)23-17(26)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H2,20,21,23,26)
InChIKeyVBNZAVIACIHKGH-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.53
Rot. Bonds4

About 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 88875503) has the molecular formula C17H18Cl2N6O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID88875503
Molecular FormulaC17H18Cl2N6O2
Molecular Weight409.28 g/mol
Exact Mass408.09
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1noc2nc(N(C)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIInChI=1S/C17H18Cl2N6O2/c1-8(2)11-7-14(22-16-15(11)9(3)24-27-16)25(4)23-17(26)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H2,20,21,23,26)
InChIKeyVBNZAVIACIHKGH-UHFFFAOYSA-N
XLogP4.53
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea (CID 88875503) is 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1noc2nc(N(C)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is VBNZAVIACIHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O2/c1-8(2)11-7-14(22-16-15(11)9(3)24-27-16)25(4)23-17(26)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H2,20,21,23,26).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 409.28 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 88875503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).