2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C16H12F6N4OS — CID 135453109

IUPAC2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6N4OS/c1-2-9-11(10-12(24-9)25-14(23)26-13(10)27)28-8-4-6(15(17,18)19)3-7(5-8)16(20,21)22/h3-5H,2H2,1H3,(H4,23,24,25,26,27)
InChIKeyUKXOJRQHBOONPF-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.58
Rot. Bonds3

About 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135453109) has the molecular formula C16H12F6N4OS and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135453109
Molecular FormulaC16H12F6N4OS
Molecular Weight422.35 g/mol
Exact Mass422.06
IUPAC Name2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6N4OS/c1-2-9-11(10-12(24-9)25-14(23)26-13(10)27)28-8-4-6(15(17,18)19)3-7(5-8)16(20,21)22/h3-5H,2H2,1H3,(H4,23,24,25,26,27)
InChIKeyUKXOJRQHBOONPF-UHFFFAOYSA-N
XLogP4.58
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135453109) is 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UKXOJRQHBOONPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4OS/c1-2-9-11(10-12(24-9)25-14(23)26-13(10)27)28-8-4-6(15(17,18)19)3-7(5-8)16(20,21)22/h3-5H,2H2,1H3,(H4,23,24,25,26,27).
What are the key properties of 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 422.35 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135453109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).