4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile

C22H14FN5O2S2 — CID 90654620

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14FN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
InChIKeyNTIBITIOFNVHHY-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.88
Rot. Bonds5

About 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654620) has the molecular formula C22H14FN5O2S2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID90654620
Molecular FormulaC22H14FN5O2S2
Molecular Weight463.52 g/mol
Exact Mass463.06
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14FN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
InChIKeyNTIBITIOFNVHHY-UHFFFAOYSA-N
XLogP4.88
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654620) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is NTIBITIOFNVHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 463.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).