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

C19H23N3O2 — CID 95204599

IUPAC(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C19H23N3O2/c1-13(24-15-8-6-5-7-9-15)17(23)22-11-14-10-20-18(19(2,3)4)21-16(14)12-22/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
InChIKeyQLXVOLLFYPNIGP-ZDUSSCGKSA-N
MW325.41 g/mol
LogP3.08
Rot. Bonds3

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

(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one (PubChem CID 95204599) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
PubChem CID95204599
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C19H23N3O2/c1-13(24-15-8-6-5-7-9-15)17(23)22-11-14-10-20-18(19(2,3)4)21-16(14)12-22/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
InChIKeyQLXVOLLFYPNIGP-ZDUSSCGKSA-N
XLogP3.08
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 71805777
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
(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
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
CID 56745016
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1H-indol-2-yl)methanone
CID 56742883
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(2-methoxyphenyl)propan-1-one
CID 56748974
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015
3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one
CID 72875935
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,3-dimethylindol-2-yl)methanone
CID 56750793

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one (CID 95204599) is (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one is C[C@H](Oc1ccccc1)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
The InChIKey is QLXVOLLFYPNIGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(24-15-8-6-5-7-9-15)17(23)22-11-14-10-20-18(19(2,3)4)21-16(14)12-22/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one has a molecular weight of 325.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one is sourced from PubChem (CID 95204599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).