2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C12H17N5O — CID 3078642

IUPAC2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1C(=O)Cc2cnc(N3CCCNCC3)nc21
InChIInChI=1S/C12H17N5O/c1-16-10(18)7-9-8-14-12(15-11(9)16)17-5-2-3-13-4-6-17/h8,13H,2-7H2,1H3
InChIKeyUMIYWYGYSNIOBZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP-0.20
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 3078642) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID3078642
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1C(=O)Cc2cnc(N3CCCNCC3)nc21
InChIInChI=1S/C12H17N5O/c1-16-10(18)7-9-8-14-12(15-11(9)16)17-5-2-3-13-4-6-17/h8,13H,2-7H2,1H3
InChIKeyUMIYWYGYSNIOBZ-UHFFFAOYSA-N
XLogP-0.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 3078642) is 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN1C(=O)Cc2cnc(N3CCCNCC3)nc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UMIYWYGYSNIOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16-10(18)7-9-8-14-12(15-11(9)16)17-5-2-3-13-4-6-17/h8,13H,2-7H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 247.30 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 3078642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).