2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C18H17N5O — CID 11267154

IUPAC2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccnc(NCc4ccccc4)n3)cc21
InChIInChI=1S/C18H17N5O/c24-17-13-10-16(22-14(13)6-8-19-17)15-7-9-20-18(23-15)21-11-12-4-2-1-3-5-12/h1-5,7,9-10,22H,6,8,11H2,(H,19,24)(H,20,21,23)
InChIKeyHTWUSXSGVAIWJP-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.37
Rot. Bonds4

About 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 11267154) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID11267154
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccnc(NCc4ccccc4)n3)cc21
InChIInChI=1S/C18H17N5O/c24-17-13-10-16(22-14(13)6-8-19-17)15-7-9-20-18(23-15)21-11-12-4-2-1-3-5-12/h1-5,7,9-10,22H,6,8,11H2,(H,19,24)(H,20,21,23)
InChIKeyHTWUSXSGVAIWJP-UHFFFAOYSA-N
XLogP2.37
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 11267154) is 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccnc(NCc4ccccc4)n3)cc21.
What is the InChIKey of 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is HTWUSXSGVAIWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c24-17-13-10-16(22-14(13)6-8-19-17)15-7-9-20-18(23-15)21-11-12-4-2-1-3-5-12/h1-5,7,9-10,22H,6,8,11H2,(H,19,24)(H,20,21,23).
What are the key properties of 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 319.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 11267154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).