2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

C18H15N5O — CID 135962807

IUPAC2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
InChIInChI=1S/C18H15N5O/c24-16-9-15(14-11-20-17-13(14)7-4-8-19-17)22-18(23-16)21-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,19,20)(H2,21,22,23,24)
InChIKeyLBQYEFVUBRVLEX-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.93
Rot. Bonds4

About 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (PubChem CID 135962807) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
PubChem CID135962807
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
InChIInChI=1S/C18H15N5O/c24-16-9-15(14-11-20-17-13(14)7-4-8-19-17)22-18(23-16)21-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,19,20)(H2,21,22,23,24)
InChIKeyLBQYEFVUBRVLEX-UHFFFAOYSA-N
XLogP2.93
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (CID 135962807) is 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1.
What is the InChIKey of 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is LBQYEFVUBRVLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c24-16-9-15(14-11-20-17-13(14)7-4-8-19-17)22-18(23-16)21-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,19,20)(H2,21,22,23,24).
What are the key properties of 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 317.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).