(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C15H20N6O — CID 95202738

IUPAC(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cncn1
InChIInChI=1S/C15H20N6O/c1-10(21-9-16-8-18-21)13(22)20-6-11-5-17-14(15(2,3)4)19-12(11)7-20/h5,8-10H,6-7H2,1-4H3/t10-/m1/s1
InChIKeyFLCXJNOYXNHPOY-SNVBAGLBSA-N
MW300.37 g/mol
LogP1.47
Rot. Bonds2

About (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95202738) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95202738
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cncn1
InChIInChI=1S/C15H20N6O/c1-10(21-9-16-8-18-21)13(22)20-6-11-5-17-14(15(2,3)4)19-12(11)7-20/h5,8-10H,6-7H2,1-4H3/t10-/m1/s1
InChIKeyFLCXJNOYXNHPOY-SNVBAGLBSA-N
XLogP1.47
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
CID 95228878
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56756936
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 56755881
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 74249254
(4R)-4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-oxazolidin-2-one
CID 95222499
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 95202738) is (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@H](C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cncn1.
What is the InChIKey of (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is FLCXJNOYXNHPOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N6O/c1-10(21-9-16-8-18-21)13(22)20-6-11-5-17-14(15(2,3)4)19-12(11)7-20/h5,8-10H,6-7H2,1-4H3/t10-/m1/s1.
What are the key properties of (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 300.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95202738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).