5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen

C18H21ClF2N5O5P — CID 159539225

About 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen

5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (PubChem CID 159539225) has the molecular formula C18H21ClF2N5O5P and a molecular weight of 491.82 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen.

Molecular Properties

• Compound Name: 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• PubChem CID: 159539225
• Molecular Formula: C18H21ClF2N5O5P
• Molecular Weight: 491.82 g/mol
• Exact Mass: 491.09
• IUPAC Name: 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• SMILES: Cc1c(OCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1.O=[P+]([O-])OO.[H][H]
• InChI: InChI=1S/C18H18ClF2N5O.HO4P.H2/c1-11-15(12-6-4-3-5-7-12)26(2)25-18(11)27-9-8-22-17-13(19)14(16(20)21)23-10-24-17;1-4-5(2)3;/h3-7,10,16H,8-9H2,1-2H3,(H,22,23,24);1H;1H
• InChIKey: MDZFSHQDHAFJNL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 134.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.82
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The IUPAC name of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (CID 159539225) is 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen.

What is the SMILES notation for 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The canonical SMILES for 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is Cc1c(OCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1.O=[P+]([O-])OO.[H][H].

What is the InChIKey of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The InChIKey is MDZFSHQDHAFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O.HO4P.H2/c1-11-15(12-6-4-3-5-7-12)26(2)25-18(11)27-9-8-22-17-13(19)14(16(20)21)23-10-24-17;1-4-5(2)3;/h3-7,10,16H,8-9H2,1-2H3,(H,22,23,24);1H;1H.

What are the key properties of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen has a molecular weight of 491.82 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is sourced from PubChem (CID 159539225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).