1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine

C38H35F2N7O3 — CID 167696692

IUPAC1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine
SMILESCOC(=O)c1ccc(Cc2cccc(F)c2)cn1.Cc1nccc(CC(=O)c2ccc(Cc3cccc(F)c3)cn2)n1.Cc1nccc(N)n1
InChIInChI=1S/C19H16FN3O.C14H12FNO2.C5H7N3/c1-13-21-8-7-17(23-13)11-19(24)18-6-5-15(12-22-18)9-14-3-2-4-16(20)10-14;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-4-7-3-2-5(6)8-4/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7,8)
InChIKeyXTLVNOCWEGBXKG-UHFFFAOYSA-N
MW675.74 g/mol
LogP6.30
Rot. Bonds8

About 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine

1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine (PubChem CID 167696692) has the molecular formula C38H35F2N7O3 and a molecular weight of 675.74 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine
PubChem CID167696692
Molecular FormulaC38H35F2N7O3
Molecular Weight675.74 g/mol
Exact Mass675.28
IUPAC Name1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine
SMILESCOC(=O)c1ccc(Cc2cccc(F)c2)cn1.Cc1nccc(CC(=O)c2ccc(Cc3cccc(F)c3)cn2)n1.Cc1nccc(N)n1
InChIInChI=1S/C19H16FN3O.C14H12FNO2.C5H7N3/c1-13-21-8-7-17(23-13)11-19(24)18-6-5-15(12-22-18)9-14-3-2-4-16(20)10-14;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-4-7-3-2-5(6)8-4/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7,8)
InChIKeyXTLVNOCWEGBXKG-UHFFFAOYSA-N
XLogP6.30
TPSA146.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine?
The IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine (CID 167696692) is 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine is COC(=O)c1ccc(Cc2cccc(F)c2)cn1.Cc1nccc(CC(=O)c2ccc(Cc3cccc(F)c3)cn2)n1.Cc1nccc(N)n1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine?
The InChIKey is XTLVNOCWEGBXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O.C14H12FNO2.C5H7N3/c1-13-21-8-7-17(23-13)11-19(24)18-6-5-15(12-22-18)9-14-3-2-4-16(20)10-14;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-4-7-3-2-5(6)8-4/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7,8).
What are the key properties of 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine?
1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine has a molecular weight of 675.74 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-(2-methylpyrimidin-4-yl)ethanone;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;2-methylpyrimidin-4-amine is sourced from PubChem (CID 167696692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).