(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone

C18H20ClN3O — CID 56752015

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C18H20ClN3O/c1-11-13(6-5-7-14(11)19)16(23)22-9-12-8-20-17(18(2,3)4)21-15(12)10-22/h5-8H,9-10H2,1-4H3
InChIKeyFVJUFZZDKJGOPL-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.89
Rot. Bonds1

About (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone (PubChem CID 56752015) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
PubChem CID56752015
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C18H20ClN3O/c1-11-13(6-5-7-14(11)19)16(23)22-9-12-8-20-17(18(2,3)4)21-15(12)10-22/h5-8H,9-10H2,1-4H3
InChIKeyFVJUFZZDKJGOPL-UHFFFAOYSA-N
XLogP3.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,3-dimethylindol-2-yl)methanone
CID 56750793
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 56744355
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)-(1H-indol-2-yl)methanone
CID 56742883
2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 72877783
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 74249254
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56746591
3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]-2-methylbenzoic acid
CID 138037823
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone (CID 56752015) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone is Cc1c(Cl)cccc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone?
The InChIKey is FVJUFZZDKJGOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-11-13(6-5-7-14(11)19)16(23)22-9-12-8-20-17(18(2,3)4)21-15(12)10-22/h5-8H,9-10H2,1-4H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone has a molecular weight of 329.83 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 56752015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).