3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide

C20H24N4O2 — CID 50779854

IUPAC3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide
SMILESCc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)NC(C)C)c(=O)c12
InChIInChI=1S/C20H24N4O2/c1-13(2)22-17(25)10-11-23-12-21-19-18(20(23)26)14(3)15(4)24(19)16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3,(H,22,25)
InChIKeyZFOTWQBABODILQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.72
Rot. Bonds5

About 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide

3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide (PubChem CID 50779854) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide
PubChem CID50779854
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide
SMILESCc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)NC(C)C)c(=O)c12
InChIInChI=1S/C20H24N4O2/c1-13(2)22-17(25)10-11-23-12-21-19-18(20(23)26)14(3)15(4)24(19)16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3,(H,22,25)
InChIKeyZFOTWQBABODILQ-UHFFFAOYSA-N
XLogP2.72
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide (CID 50779854) is 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide is Cc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)NC(C)C)c(=O)c12.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide?
The InChIKey is ZFOTWQBABODILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13(2)22-17(25)10-11-23-12-21-19-18(20(23)26)14(3)15(4)24(19)16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3,(H,22,25).
What are the key properties of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide?
3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide has a molecular weight of 352.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 50779854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).