1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea

C12H10ClF2N5O5S — CID 88620758

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
SMILESCOc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2cccnc2Cl)n1
InChIInChI=1S/C12H10ClF2N5O5S/c1-24-7-5-8(25-10(14)15)18-11(17-7)19-12(21)20-26(22,23)6-3-2-4-16-9(6)13/h2-5,10H,1H3,(H2,17,18,19,20,21)
InChIKeyRCRONUQOENWNFX-UHFFFAOYSA-N
MW409.76 g/mol
LogP1.65
Rot. Bonds6

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea

1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea (PubChem CID 88620758) has the molecular formula C12H10ClF2N5O5S and a molecular weight of 409.76 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
PubChem CID88620758
Molecular FormulaC12H10ClF2N5O5S
Molecular Weight409.76 g/mol
Exact Mass409.01
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
SMILESCOc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2cccnc2Cl)n1
InChIInChI=1S/C12H10ClF2N5O5S/c1-24-7-5-8(25-10(14)15)18-11(17-7)19-12(21)20-26(22,23)6-3-2-4-16-9(6)13/h2-5,10H,1H3,(H2,17,18,19,20,21)
InChIKeyRCRONUQOENWNFX-UHFFFAOYSA-N
XLogP1.65
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea (CID 88620758) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea is COc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2cccnc2Cl)n1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea?
The InChIKey is RCRONUQOENWNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N5O5S/c1-24-7-5-8(25-10(14)15)18-11(17-7)19-12(21)20-26(22,23)6-3-2-4-16-9(6)13/h2-5,10H,1H3,(H2,17,18,19,20,21).
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea?
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea has a molecular weight of 409.76 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea is sourced from PubChem (CID 88620758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).