4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile

C20H21N5OS — CID 43058456

IUPAC4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile
SMILESCC(Sc1ncc(C#N)c(N)n1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C20H21N5OS/c1-12(27-19-23-11-13(10-21)18(22)24-19)16(26)9-17-20(2,3)14-7-5-6-8-15(14)25(17)4/h5-9,11-12H,1-4H3,(H2,22,23,24)/b17-9+
InChIKeyFABAEZFGLYYINH-RQZCQDPDSA-N
MW379.49 g/mol
LogP3.29
Rot. Bonds4

About 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 43058456) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile
PubChem CID43058456
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile
SMILESCC(Sc1ncc(C#N)c(N)n1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C20H21N5OS/c1-12(27-19-23-11-13(10-21)18(22)24-19)16(26)9-17-20(2,3)14-7-5-6-8-15(14)25(17)4/h5-9,11-12H,1-4H3,(H2,22,23,24)/b17-9+
InChIKeyFABAEZFGLYYINH-RQZCQDPDSA-N
XLogP3.29
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile (CID 43058456) is 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile is CC(Sc1ncc(C#N)c(N)n1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is FABAEZFGLYYINH-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12(27-19-23-11-13(10-21)18(22)24-19)16(26)9-17-20(2,3)14-7-5-6-8-15(14)25(17)4/h5-9,11-12H,1-4H3,(H2,22,23,24)/b17-9+.
What are the key properties of 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 379.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 43058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).