2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine

C19H19F3N7O4S- — CID 137489883

IUPAC2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(C(O)CO)cc2)ncc1C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C19H20F3N7O4S/c1-29(34(32)33)17-14(23-6-7-24-17)9-25-16-13(19(20,21)22)8-26-18(28-16)27-12-4-2-11(3-5-12)15(31)10-30/h2-8,15,30-31H,9-10H2,1H3,(H,32,33)(H2,25,26,27,28)/p-1
InChIKeyLIAOOAPBZJXGJO-UHFFFAOYSA-M
MW498.47 g/mol
LogP1.90
Rot. Bonds9

About 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine

2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine (PubChem CID 137489883) has the molecular formula C19H19F3N7O4S- and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine
PubChem CID137489883
Molecular FormulaC19H19F3N7O4S-
Molecular Weight498.47 g/mol
Exact Mass498.12
IUPAC Name2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(C(O)CO)cc2)ncc1C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C19H20F3N7O4S/c1-29(34(32)33)17-14(23-6-7-24-17)9-25-16-13(19(20,21)22)8-26-18(28-16)27-12-4-2-11(3-5-12)15(31)10-30/h2-8,15,30-31H,9-10H2,1H3,(H,32,33)(H2,25,26,27,28)/p-1
InChIKeyLIAOOAPBZJXGJO-UHFFFAOYSA-M
XLogP1.90
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine (CID 137489883) is 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine is CN(c1nccnc1CNc1nc(Nc2ccc(C(O)CO)cc2)ncc1C(F)(F)F)S(=O)[O-].
What is the InChIKey of 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine?
The InChIKey is LIAOOAPBZJXGJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F3N7O4S/c1-29(34(32)33)17-14(23-6-7-24-17)9-25-16-13(19(20,21)22)8-26-18(28-16)27-12-4-2-11(3-5-12)15(31)10-30/h2-8,15,30-31H,9-10H2,1H3,(H,32,33)(H2,25,26,27,28)/p-1.
What are the key properties of 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine?
2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 498.47 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dihydroxyethyl)anilino]-4-[[3-[methyl(sulfinato)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 137489883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).