4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

C21H14ClN5S2 — CID 90654604

IUPAC4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccccc1
InChIInChI=1S/C21H14ClN5S2/c22-15-8-6-14(7-9-15)20-25-16(11-28-20)12-29-21-26-18(13-4-2-1-3-5-13)17(10-23)19(24)27-21/h1-9,11H,12H2,(H2,24,26,27)
InChIKeyIJUMECKSYHOQFE-UHFFFAOYSA-N
MW435.97 g/mol
LogP5.67
Rot. Bonds5

About 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 90654604) has the molecular formula C21H14ClN5S2 and a molecular weight of 435.97 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
PubChem CID90654604
Molecular FormulaC21H14ClN5S2
Molecular Weight435.97 g/mol
Exact Mass435.04
IUPAC Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccccc1
InChIInChI=1S/C21H14ClN5S2/c22-15-8-6-14(7-9-15)20-25-16(11-28-20)12-29-21-26-18(13-4-2-1-3-5-13)17(10-23)19(24)27-21/h1-9,11H,12H2,(H2,24,26,27)
InChIKeyIJUMECKSYHOQFE-UHFFFAOYSA-N
XLogP5.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (CID 90654604) is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccccc1.
What is the InChIKey of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is IJUMECKSYHOQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5S2/c22-15-8-6-14(7-9-15)20-25-16(11-28-20)12-29-21-26-18(13-4-2-1-3-5-13)17(10-23)19(24)27-21/h1-9,11H,12H2,(H2,24,26,27).
What are the key properties of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 435.97 g/mol, XLogP of 5.67, 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-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 90654604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).