2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one

C18H19N5O2 — CID 135222088

IUPAC2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
SMILESCC#Cc1cnc2[nH]cc(C(=O)CC3(C)CC(=O)N(C)C(N)=N3)c2c1
InChIInChI=1S/C18H19N5O2/c1-4-5-11-6-12-13(10-21-16(12)20-9-11)14(24)7-18(2)8-15(25)23(3)17(19)22-18/h6,9-10H,7-8H2,1-3H3,(H2,19,22)(H,20,21)
InChIKeyYRVCHCRNQBNOGG-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.44
Rot. Bonds3

About 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one

2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one (PubChem CID 135222088) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
PubChem CID135222088
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
SMILESCC#Cc1cnc2[nH]cc(C(=O)CC3(C)CC(=O)N(C)C(N)=N3)c2c1
InChIInChI=1S/C18H19N5O2/c1-4-5-11-6-12-13(10-21-16(12)20-9-11)14(24)7-18(2)8-15(25)23(3)17(19)22-18/h6,9-10H,7-8H2,1-3H3,(H2,19,22)(H,20,21)
InChIKeyYRVCHCRNQBNOGG-UHFFFAOYSA-N
XLogP1.44
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one (CID 135222088) is 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one is CC#Cc1cnc2[nH]cc(C(=O)CC3(C)CC(=O)N(C)C(N)=N3)c2c1.
What is the InChIKey of 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
The InChIKey is YRVCHCRNQBNOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-4-5-11-6-12-13(10-21-16(12)20-9-11)14(24)7-18(2)8-15(25)23(3)17(19)22-18/h6,9-10H,7-8H2,1-3H3,(H2,19,22)(H,20,21).
What are the key properties of 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one has a molecular weight of 337.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 135222088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).