1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone

C22H23F2N7O5 — CID 25099862

IUPAC1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone
SMILESO=c1[nH]c(=O)c2c([nH]1)c(=O)n(CCCCc1noc(-c3ccccn3)n1)c(=O)n2CCCCC(F)F
InChIInChI=1S/C22H23F2N7O5/c23-14(24)8-2-5-11-30-17-16(27-21(34)28-18(17)32)20(33)31(22(30)35)12-6-3-9-15-26-19(36-29-15)13-7-1-4-10-25-13/h1,4,7,10,14H,2-3,5-6,8-9,11-12H2,(H2,27,28,32,34)
InChIKeyAAWAKLAIEGKDSH-UHFFFAOYSA-N
MW503.47 g/mol
LogP1.44
Rot. Bonds11

About 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone

1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone (PubChem CID 25099862) has the molecular formula C22H23F2N7O5 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone.

Molecular Properties

Compound Name1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone
PubChem CID25099862
Molecular FormulaC22H23F2N7O5
Molecular Weight503.47 g/mol
Exact Mass503.17
IUPAC Name1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone
SMILESO=c1[nH]c(=O)c2c([nH]1)c(=O)n(CCCCc1noc(-c3ccccn3)n1)c(=O)n2CCCCC(F)F
InChIInChI=1S/C22H23F2N7O5/c23-14(24)8-2-5-11-30-17-16(27-21(34)28-18(17)32)20(33)31(22(30)35)12-6-3-9-15-26-19(36-29-15)13-7-1-4-10-25-13/h1,4,7,10,14H,2-3,5-6,8-9,11-12H2,(H2,27,28,32,34)
InChIKeyAAWAKLAIEGKDSH-UHFFFAOYSA-N
XLogP1.44
TPSA161.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone?
The IUPAC name of 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone (CID 25099862) is 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone.
What is the SMILES notation for 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone?
The canonical SMILES for 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone is O=c1[nH]c(=O)c2c([nH]1)c(=O)n(CCCCc1noc(-c3ccccn3)n1)c(=O)n2CCCCC(F)F.
What is the InChIKey of 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone?
The InChIKey is AAWAKLAIEGKDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O5/c23-14(24)8-2-5-11-30-17-16(27-21(34)28-18(17)32)20(33)31(22(30)35)12-6-3-9-15-26-19(36-29-15)13-7-1-4-10-25-13/h1,4,7,10,14H,2-3,5-6,8-9,11-12H2,(H2,27,28,32,34).
What are the key properties of 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone?
1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone has a molecular weight of 503.47 g/mol, XLogP of 1.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluoropentyl)-3-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone is sourced from PubChem (CID 25099862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).