4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile

C19H22N6OS — CID 43058452

IUPAC4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCC(c1ccccc1)N1CCN(C(=O)CSc2ncc(C#N)c(N)n2)CC1
InChIInChI=1S/C19H22N6OS/c1-14(15-5-3-2-4-6-15)24-7-9-25(10-8-24)17(26)13-27-19-22-12-16(11-20)18(21)23-19/h2-6,12,14H,7-10,13H2,1H3,(H2,21,22,23)
InChIKeyAJZUZIJFWNPHFX-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.93
Rot. Bonds5

About 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 43058452) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID43058452
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCC(c1ccccc1)N1CCN(C(=O)CSc2ncc(C#N)c(N)n2)CC1
InChIInChI=1S/C19H22N6OS/c1-14(15-5-3-2-4-6-15)24-7-9-25(10-8-24)17(26)13-27-19-22-12-16(11-20)18(21)23-19/h2-6,12,14H,7-10,13H2,1H3,(H2,21,22,23)
InChIKeyAJZUZIJFWNPHFX-UHFFFAOYSA-N
XLogP1.93
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile
CID 40657796
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 855484
4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
CID 38838066
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-hydroxyphenyl)acetamide
CID 6492735
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204
4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 5056344
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40662535
4-amino-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylpyrimidine-5-carbonitrile
CID 43028554
methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate
CID 55481330
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24579297
2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 24520954

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile (CID 43058452) is 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile is CC(c1ccccc1)N1CCN(C(=O)CSc2ncc(C#N)c(N)n2)CC1.
What is the InChIKey of 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is AJZUZIJFWNPHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-14(15-5-3-2-4-6-15)24-7-9-25(10-8-24)17(26)13-27-19-22-12-16(11-20)18(21)23-19/h2-6,12,14H,7-10,13H2,1H3,(H2,21,22,23).
What are the key properties of 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 382.49 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 43058452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).