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

C17H21N5O3 — CID 135962835

IUPAC2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESCOCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1
InChIInChI=1S/C17H21N5O3/c1-24-8-6-22(7-9-25-2)17-20-14(10-15(23)21-17)13-11-19-16-12(13)4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)(H,20,21,23)
InChIKeyUXJHAZJZRAYWTH-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.41
Rot. Bonds8

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

2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (PubChem CID 135962835) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
PubChem CID135962835
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESCOCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1
InChIInChI=1S/C17H21N5O3/c1-24-8-6-22(7-9-25-2)17-20-14(10-15(23)21-17)13-11-19-16-12(13)4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)(H,20,21,23)
InChIKeyUXJHAZJZRAYWTH-UHFFFAOYSA-N
XLogP1.41
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (CID 135962835) is 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is COCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1.
What is the InChIKey of 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is UXJHAZJZRAYWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-24-8-6-22(7-9-25-2)17-20-14(10-15(23)21-17)13-11-19-16-12(13)4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)(H,20,21,23).
What are the key properties of 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 343.39 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methoxyethyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135962835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).