1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate

C31H39N5O4 — CID 163562138

IUPAC1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate
SMILESCCCn1c(=O)c2c(cc(-c3cnn(Cc4cccc(C)c4)c3)n2C(C)OC(=O)C2CCCCC2)n(CC)c1=O
InChIInChI=1S/C31H39N5O4/c1-5-15-35-29(37)28-27(34(6-2)31(35)39)17-26(36(28)22(4)40-30(38)24-13-8-7-9-14-24)25-18-32-33(20-25)19-23-12-10-11-21(3)16-23/h10-12,16-18,20,22,24H,5-9,13-15,19H2,1-4H3
InChIKeyJDDUWCAZAROXRT-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.26
Rot. Bonds9

About 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate

1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate (PubChem CID 163562138) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate
PubChem CID163562138
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate
SMILESCCCn1c(=O)c2c(cc(-c3cnn(Cc4cccc(C)c4)c3)n2C(C)OC(=O)C2CCCCC2)n(CC)c1=O
InChIInChI=1S/C31H39N5O4/c1-5-15-35-29(37)28-27(34(6-2)31(35)39)17-26(36(28)22(4)40-30(38)24-13-8-7-9-14-24)25-18-32-33(20-25)19-23-12-10-11-21(3)16-23/h10-12,16-18,20,22,24H,5-9,13-15,19H2,1-4H3
InChIKeyJDDUWCAZAROXRT-UHFFFAOYSA-N
XLogP5.26
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate?
The IUPAC name of 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate (CID 163562138) is 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate?
The canonical SMILES for 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate is CCCn1c(=O)c2c(cc(-c3cnn(Cc4cccc(C)c4)c3)n2C(C)OC(=O)C2CCCCC2)n(CC)c1=O.
What is the InChIKey of 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate?
The InChIKey is JDDUWCAZAROXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-5-15-35-29(37)28-27(34(6-2)31(35)39)17-26(36(28)22(4)40-30(38)24-13-8-7-9-14-24)25-18-32-33(20-25)19-23-12-10-11-21(3)16-23/h10-12,16-18,20,22,24H,5-9,13-15,19H2,1-4H3.
What are the key properties of 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate?
1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-6-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2,4-dioxo-3-propylpyrrolo[3,2-d]pyrimidin-5-yl]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 163562138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).