2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C21H19F3N6O2 — CID 137162799

IUPAC2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCc1ncc2c(n1)CN(c1nc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)cc3)cc(=O)[nH]1)C2
InChIInChI=1S/C21H19F3N6O2/c1-11(13-3-5-15(6-4-13)21(22,23)24)26-19(32)16-7-18(31)29-20(28-16)30-9-14-8-25-12(2)27-17(14)10-30/h3-8,11H,9-10H2,1-2H3,(H,26,32)(H,28,29,31)/t11-/m1/s1
InChIKeyFLKAFJROFWDMHV-LLVKDONJSA-N
MW444.42 g/mol
LogP2.90
Rot. Bonds4

About 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 137162799) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID137162799
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCc1ncc2c(n1)CN(c1nc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)cc3)cc(=O)[nH]1)C2
InChIInChI=1S/C21H19F3N6O2/c1-11(13-3-5-15(6-4-13)21(22,23)24)26-19(32)16-7-18(31)29-20(28-16)30-9-14-8-25-12(2)27-17(14)10-30/h3-8,11H,9-10H2,1-2H3,(H,26,32)(H,28,29,31)/t11-/m1/s1
InChIKeyFLKAFJROFWDMHV-LLVKDONJSA-N
XLogP2.90
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-oxo-2-piperidin-1-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137302142
2-morpholin-4-yl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162871
2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137146220
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
2-methyl-6-oxo-N-[(1R)-1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 140765789
6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136950368
N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302120
2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 148625752
2-(3,3-difluoropyrrolidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 158099135
2-cyclopropyl-6-oxo-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982685
N-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982541
N-[[4-amino-1-[6-oxo-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-2-yl]-2,5-dihydropyrrol-3-yl]methylidene]methanesulfonamide
CID 159881777

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 137162799) is 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is Cc1ncc2c(n1)CN(c1nc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)cc3)cc(=O)[nH]1)C2.
What is the InChIKey of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is FLKAFJROFWDMHV-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-11(13-3-5-15(6-4-13)21(22,23)24)26-19(32)16-7-18(31)29-20(28-16)30-9-14-8-25-12(2)27-17(14)10-30/h3-8,11H,9-10H2,1-2H3,(H,26,32)(H,28,29,31)/t11-/m1/s1.
What are the key properties of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137162799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).