(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C18H21N5O — CID 170039090

IUPAC(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCN1CC2CN(C(=O)c3ccnc(Nc4ccccc4)n3)CC2C1
InChIInChI=1S/C18H21N5O/c1-22-9-13-11-23(12-14(13)10-22)17(24)16-7-8-19-18(21-16)20-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,19,20,21)
InChIKeyACCLNQYFXITRDH-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.85
Rot. Bonds3

About (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 170039090) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID170039090
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCN1CC2CN(C(=O)c3ccnc(Nc4ccccc4)n3)CC2C1
InChIInChI=1S/C18H21N5O/c1-22-9-13-11-23(12-14(13)10-22)17(24)16-7-8-19-18(21-16)20-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,19,20,21)
InChIKeyACCLNQYFXITRDH-UHFFFAOYSA-N
XLogP1.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 170039090) is (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is CN1CC2CN(C(=O)c3ccnc(Nc4ccccc4)n3)CC2C1.
What is the InChIKey of (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is ACCLNQYFXITRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-22-9-13-11-23(12-14(13)10-22)17(24)16-7-8-19-18(21-16)20-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,19,20,21).
What are the key properties of (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 323.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 170039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).