(4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C18H19ClN4O — CID 134410734

IUPAC(4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESCN(C)c1nc(C2CC2)nc2c1CN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H19ClN4O/c1-22(2)17-14-9-23(18(24)12-5-7-13(19)8-6-12)10-15(14)20-16(21-17)11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyDUEDDJZJUMIHPH-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.23
Rot. Bonds3

About (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

(4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 134410734) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
PubChem CID134410734
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name(4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESCN(C)c1nc(C2CC2)nc2c1CN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H19ClN4O/c1-22(2)17-14-9-23(18(24)12-5-7-13(19)8-6-12)10-15(14)20-16(21-17)11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyDUEDDJZJUMIHPH-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 4273923
(4-chlorophenyl)-[4-(dimethylamino)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855500
(4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53018526
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(4-chloro-2-hydroxyphenyl)methanone
CID 56879838
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
(3,5-dichlorophenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7362629
(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-(4-chlorophenyl)methanone
CID 82194162
(2-chlorophenyl)-[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134792004
(4-tert-butylphenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7283355
[4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 166331693
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42925531

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 134410734) is (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is CN(C)c1nc(C2CC2)nc2c1CN(C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The InChIKey is DUEDDJZJUMIHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-22(2)17-14-9-23(18(24)12-5-7-13(19)8-6-12)10-15(14)20-16(21-17)11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
(4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 342.83 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-cyclopropyl-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 134410734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).