5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C11H10F6N4O — CID 175699071

IUPAC5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C(F)(F)F)C(=O)Nc2ncnc(NCCC(F)(F)F)c21
InChIInChI=1S/C11H10F6N4O/c1-9(11(15,16)17)5-6(18-3-2-10(12,13)14)19-4-20-7(5)21-8(9)22/h4H,2-3H2,1H3,(H2,18,19,20,21,22)
InChIKeyCFSGVHMPYRYRBA-UHFFFAOYSA-N
MW328.22 g/mol
LogP2.61
Rot. Bonds3

About 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one

5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 175699071) has the molecular formula C11H10F6N4O and a molecular weight of 328.22 g/mol. Its IUPAC name is 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID175699071
Molecular FormulaC11H10F6N4O
Molecular Weight328.22 g/mol
Exact Mass328.08
IUPAC Name5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C(F)(F)F)C(=O)Nc2ncnc(NCCC(F)(F)F)c21
InChIInChI=1S/C11H10F6N4O/c1-9(11(15,16)17)5-6(18-3-2-10(12,13)14)19-4-20-7(5)21-8(9)22/h4H,2-3H2,1H3,(H2,18,19,20,21,22)
InChIKeyCFSGVHMPYRYRBA-UHFFFAOYSA-N
XLogP2.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 175699071) is 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C(F)(F)F)C(=O)Nc2ncnc(NCCC(F)(F)F)c21.
What is the InChIKey of 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CFSGVHMPYRYRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N4O/c1-9(11(15,16)17)5-6(18-3-2-10(12,13)14)19-4-20-7(5)21-8(9)22/h4H,2-3H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 328.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 175699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).