3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C22H23N5O2 — CID 69179319

IUPAC3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(c1ccccc1)n1c(=O)n(C2CCC2)c(=O)c2[nH]c(-c3cnn(C)c3)cc21
InChIInChI=1S/C22H23N5O2/c1-14(15-7-4-3-5-8-15)26-19-11-18(16-12-23-25(2)13-16)24-20(19)21(28)27(22(26)29)17-9-6-10-17/h3-5,7-8,11-14,17,24H,6,9-10H2,1-2H3
InChIKeyMCQAFSAVIAKSJZ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.23
Rot. Bonds4

About 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69179319) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID69179319
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(c1ccccc1)n1c(=O)n(C2CCC2)c(=O)c2[nH]c(-c3cnn(C)c3)cc21
InChIInChI=1S/C22H23N5O2/c1-14(15-7-4-3-5-8-15)26-19-11-18(16-12-23-25(2)13-16)24-20(19)21(28)27(22(26)29)17-9-6-10-17/h3-5,7-8,11-14,17,24H,6,9-10H2,1-2H3
InChIKeyMCQAFSAVIAKSJZ-UHFFFAOYSA-N
XLogP3.23
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69179319) is 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(c1ccccc1)n1c(=O)n(C2CCC2)c(=O)c2[nH]c(-c3cnn(C)c3)cc21.
What is the InChIKey of 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MCQAFSAVIAKSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14(15-7-4-3-5-8-15)26-19-11-18(16-12-23-25(2)13-16)24-20(19)21(28)27(22(26)29)17-9-6-10-17/h3-5,7-8,11-14,17,24H,6,9-10H2,1-2H3.
What are the key properties of 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 389.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69179319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).