3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one

C20H19FN4OS — CID 143426011

IUPAC3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one
SMILESCNc1nc(-c2ccncc2)nc(SC)c1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-22-19-17(16(26)8-5-13-3-6-15(21)7-4-13)20(27-2)25-18(24-19)14-9-11-23-12-10-14/h3-4,6-7,9-12H,5,8H2,1-2H3,(H,22,24,25)
InChIKeyDWMDPVUUEBRTJS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.26
Rot. Bonds7

About 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one

3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one (PubChem CID 143426011) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one
PubChem CID143426011
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one
SMILESCNc1nc(-c2ccncc2)nc(SC)c1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-22-19-17(16(26)8-5-13-3-6-15(21)7-4-13)20(27-2)25-18(24-19)14-9-11-23-12-10-14/h3-4,6-7,9-12H,5,8H2,1-2H3,(H,22,24,25)
InChIKeyDWMDPVUUEBRTJS-UHFFFAOYSA-N
XLogP4.26
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Benzylthio)-2-(methylthio)-6-(3-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854433
(3-Methylphenyl){2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}methanone
CID 124112199
Phenyl{2-[(pyridin-3-ylmethyl)amino] pyrimidin-5-yl}methanone
CID 134539190
4-(Benzylthio)-2-(methylthio)-6-(4-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854434
[2-[[5-[(5-Fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid
CID 91937334
(2-Fluorophenyl){2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}methanone
CID 124112152
US10308615, Example 22
CID 124112158
US10308615, Example 139
CID 124112202
US10308615, Example 13
CID 124112118
US10308615, Example 39
CID 134539246
4-methylsulfanyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
CID 137636109
7-(4-Fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 3453717

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one (CID 143426011) is 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one is CNc1nc(-c2ccncc2)nc(SC)c1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one?
The InChIKey is DWMDPVUUEBRTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-22-19-17(16(26)8-5-13-3-6-15(21)7-4-13)20(27-2)25-18(24-19)14-9-11-23-12-10-14/h3-4,6-7,9-12H,5,8H2,1-2H3,(H,22,24,25).
What are the key properties of 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one?
3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one has a molecular weight of 382.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-(methylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 143426011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).