6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C20H20ClF2N7O2 — CID 58478067

IUPAC6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cc(F)ccc4F)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C20H20ClF2N7O2/c1-2-6-28-18-14(11-16(21)24-18)19(31)29(20(28)32)7-3-8-30-26-17(25-27-30)10-12-9-13(22)4-5-15(12)23/h4-5,9H,2-3,6-8,10-11H2,1H3
InChIKeyJKOWYOSXSCAHEA-UHFFFAOYSA-N
MW463.88 g/mol
LogP2.19
Rot. Bonds8

About 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478067) has the molecular formula C20H20ClF2N7O2 and a molecular weight of 463.88 g/mol. Its IUPAC name is 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478067
Molecular FormulaC20H20ClF2N7O2
Molecular Weight463.88 g/mol
Exact Mass463.13
IUPAC Name6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cc(F)ccc4F)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C20H20ClF2N7O2/c1-2-6-28-18-14(11-16(21)24-18)19(31)29(20(28)32)7-3-8-30-26-17(25-27-30)10-12-9-13(22)4-5-15(12)23/h4-5,9H,2-3,6-8,10-11H2,1H3
InChIKeyJKOWYOSXSCAHEA-UHFFFAOYSA-N
XLogP2.19
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478067) is 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCn1c2c(c(=O)n(CCCn3nnc(Cc4cc(F)ccc4F)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JKOWYOSXSCAHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N7O2/c1-2-6-28-18-14(11-16(21)24-18)19(31)29(20(28)32)7-3-8-30-26-17(25-27-30)10-12-9-13(22)4-5-15(12)23/h4-5,9H,2-3,6-8,10-11H2,1H3.
What are the key properties of 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 463.88 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[5-[(2,5-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).