6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C23H26N6O4 — CID 11576014

IUPAC6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)n4ccc(N)n4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C23H26N6O4/c1-3-10-27-18-13-17(25-21(18)22(31)28(11-4-2)23(27)32)15-5-7-16(8-6-15)33-14-20(30)29-12-9-19(24)26-29/h5-9,12-13,25H,3-4,10-11,14H2,1-2H3,(H2,24,26)
InChIKeyOBRLHFBUUWTVMS-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.48
Rot. Bonds8

About 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11576014) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11576014
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)n4ccc(N)n4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C23H26N6O4/c1-3-10-27-18-13-17(25-21(18)22(31)28(11-4-2)23(27)32)15-5-7-16(8-6-15)33-14-20(30)29-12-9-19(24)26-29/h5-9,12-13,25H,3-4,10-11,14H2,1-2H3,(H2,24,26)
InChIKeyOBRLHFBUUWTVMS-UHFFFAOYSA-N
XLogP2.48
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11576014) is 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)n4ccc(N)n4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OBRLHFBUUWTVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-3-10-27-18-13-17(25-21(18)22(31)28(11-4-2)23(27)32)15-5-7-16(8-6-15)33-14-20(30)29-12-9-19(24)26-29/h5-9,12-13,25H,3-4,10-11,14H2,1-2H3,(H2,24,26).
What are the key properties of 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 450.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11576014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).