4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C9H9F3N4O — CID 141366504

IUPAC4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Cc2c(NCCC(F)(F)F)ncnc2N1
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)1-2-13-7-5-3-6(17)16-8(5)15-4-14-7/h4H,1-3H2,(H2,13,14,15,16,17)
InChIKeyNUZZAUPGNOPJPB-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.34
Rot. Bonds3

About 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 141366504) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
PubChem CID141366504
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Cc2c(NCCC(F)(F)F)ncnc2N1
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)1-2-13-7-5-3-6(17)16-8(5)15-4-14-7/h4H,1-3H2,(H2,13,14,15,16,17)
InChIKeyNUZZAUPGNOPJPB-UHFFFAOYSA-N
XLogP1.34
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-((1-methylethyl)amino)-, monohydrochloride
CID 3078644
4-chloro-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 12095870
2-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 2763296
5H-Pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 15525019
4-chloro-5,5-difluoro-5H,6H,7H-pyrrolo(2,3-d)pyrimidin-6-one
CID 126970390
4-Amino-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 20111771
2-Methyl-1H-pyrrolo[2,3-d]pyrimidin-6(5H)-one
CID 21945830
2-isopropylamino-5,6-dihydro-7-methyl-6-oxo(7H)pyrrolo[2,3-d]pyrimidine
CID 3078645
2-(Trifluoromethyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 90374937
5-(Trifluoromethyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 130297085
5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 141366505
5,5-dimethyl-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 141366508

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 141366504) is 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is O=C1Cc2c(NCCC(F)(F)F)ncnc2N1.
What is the InChIKey of 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NUZZAUPGNOPJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c10-9(11,12)1-2-13-7-5-3-6(17)16-8(5)15-4-14-7/h4H,1-3H2,(H2,13,14,15,16,17).
What are the key properties of 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 246.19 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 141366504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).