lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate

C19H14F3LiN4O3 — CID 153393409

IUPAClithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
SMILESCc1cc(-c2c(OCC(=O)[O-])nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.[Li+]
InChIInChI=1S/C19H15F3N4O3.Li/c1-9-6-11(7-13(24-9)17(21)22)15-16(10-2-4-12(20)5-3-10)25-19(23)26-18(15)29-8-14(27)28;/h2-7,17H,8H2,1H3,(H,27,28)(H2,23,25,26);/q;+1/p-1
InChIKeyDLQGLGQKHCTJOY-UHFFFAOYSA-M
MW410.28 g/mol
LogP-0.69
Rot. Bonds6

About lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate

lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate (PubChem CID 153393409) has the molecular formula C19H14F3LiN4O3 and a molecular weight of 410.28 g/mol. Its IUPAC name is lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Namelithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
PubChem CID153393409
Molecular FormulaC19H14F3LiN4O3
Molecular Weight410.28 g/mol
Exact Mass410.12
IUPAC Namelithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
SMILESCc1cc(-c2c(OCC(=O)[O-])nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.[Li+]
InChIInChI=1S/C19H15F3N4O3.Li/c1-9-6-11(7-13(24-9)17(21)22)15-16(10-2-4-12(20)5-3-10)25-19(23)26-18(15)29-8-14(27)28;/h2-7,17H,8H2,1H3,(H,27,28)(H2,23,25,26);/q;+1/p-1
InChIKeyDLQGLGQKHCTJOY-UHFFFAOYSA-M
XLogP-0.69
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
CID 175094135
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
CID 163552326
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-ethyl-N-phenylacetamide
CID 153393487
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-methyl-N-(oxetan-3-yl)acetamide
CID 151585986
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
CID 163871782
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
CID 153393174
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(1H-imidazol-2-ylmethoxy)pyrimidin-2-amine
CID 153393123
methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
CID 153393248
1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid
CID 162480886
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-amine
CID 153393430
2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-3-methyl-2-pyridinyl]-2-methylpropanoic acid
CID 153393136
methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate
CID 153393512

Frequently Asked Questions

What is the IUPAC name of lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The IUPAC name of lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate (CID 153393409) is lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate.
What is the SMILES notation for lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The canonical SMILES for lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate is Cc1cc(-c2c(OCC(=O)[O-])nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.[Li+].
What is the InChIKey of lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The InChIKey is DLQGLGQKHCTJOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3N4O3.Li/c1-9-6-11(7-13(24-9)17(21)22)15-16(10-2-4-12(20)5-3-10)25-19(23)26-18(15)29-8-14(27)28;/h2-7,17H,8H2,1H3,(H,27,28)(H2,23,25,26);/q;+1/p-1.
What are the key properties of lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate has a molecular weight of 410.28 g/mol, XLogP of -0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 153393409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).