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

C14H11F3N4OS — CID 135964391

IUPAC2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4OS/c1-6-10(9-11(19-6)20-13(18)21-12(9)22)23-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22)
InChIKeyHYBYGJYSGVUEQU-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.31
Rot. Bonds2

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

2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135964391) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135964391
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4OS/c1-6-10(9-11(19-6)20-13(18)21-12(9)22)23-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22)
InChIKeyHYBYGJYSGVUEQU-UHFFFAOYSA-N
XLogP3.31
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-ethyl-5-(naphthalen-2-ylsulfanyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461208
2-amino-5-[(4-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427960
2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135475906
2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135511915
2-amino-6-ethyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135530074
2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135543610
2-amino-6-ethyl-5-[(4-fluorophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135399661
2-amino-5-[(3-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427959
2-amino-6-ethyl-5-(naphthalen-1-ylsulfanyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135487332
2-amino-5-[(3-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135491882
2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461759
2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135516687

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135964391) is 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HYBYGJYSGVUEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-6-10(9-11(19-6)20-13(18)21-12(9)22)23-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22).
What are the key properties of 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 340.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135964391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).