2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile

C20H16BrN3O2S — CID 2959872

IUPAC2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cc(Br)ccc1OCC#N
InChIInChI=1S/C20H16BrN3O2S/c1-12(25)17-18(13-5-3-2-4-6-13)23-20(27)24-19(17)15-11-14(21)7-8-16(15)26-10-9-22/h2-8,11,19H,10H2,1H3,(H2,23,24,27)
InChIKeyQDUPDYXTDWAQKU-UHFFFAOYSA-N
MW442.34 g/mol
LogP3.87
Rot. Bonds5

About 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile

2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile (PubChem CID 2959872) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
PubChem CID2959872
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cc(Br)ccc1OCC#N
InChIInChI=1S/C20H16BrN3O2S/c1-12(25)17-18(13-5-3-2-4-6-13)23-20(27)24-19(17)15-11-14(21)7-8-16(15)26-10-9-22/h2-8,11,19H,10H2,1H3,(H2,23,24,27)
InChIKeyQDUPDYXTDWAQKU-UHFFFAOYSA-N
XLogP3.87
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
2-[2-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 2236494
1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
1-[(4S)-6-phenyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651952
2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
CID 2234218
1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 51389835
1-[4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 19579540
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2962566
2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 19579105

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
The IUPAC name of 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile (CID 2959872) is 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
The canonical SMILES for 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile is CC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cc(Br)ccc1OCC#N.
What is the InChIKey of 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
The InChIKey is QDUPDYXTDWAQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-12(25)17-18(13-5-3-2-4-6-13)23-20(27)24-19(17)15-11-14(21)7-8-16(15)26-10-9-22/h2-8,11,19H,10H2,1H3,(H2,23,24,27).
What are the key properties of 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile?
2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile has a molecular weight of 442.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile is sourced from PubChem (CID 2959872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).