1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C22H18FN5O3S — CID 24669558

IUPAC1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3coc(-c4ccc(F)cc4)n3)c12
InChIInChI=1S/C22H18FN5O3S/c23-13-5-3-12(4-6-13)20-24-14(9-31-20)10-32-21-16-18(25-17(26-21)11-1-2-11)28(15-7-8-15)22(30)27-19(16)29/h3-6,9,11,15H,1-2,7-8,10H2,(H,27,29,30)
InChIKeyBGENTLHEYSENMI-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.78
Rot. Bonds6

About 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24669558) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID24669558
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3coc(-c4ccc(F)cc4)n3)c12
InChIInChI=1S/C22H18FN5O3S/c23-13-5-3-12(4-6-13)20-24-14(9-31-20)10-32-21-16-18(25-17(26-21)11-1-2-11)28(15-7-8-15)22(30)27-19(16)29/h3-6,9,11,15H,1-2,7-8,10H2,(H,27,29,30)
InChIKeyBGENTLHEYSENMI-UHFFFAOYSA-N
XLogP3.78
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 24669558) is 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3coc(-c4ccc(F)cc4)n3)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is BGENTLHEYSENMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-13-5-3-12(4-6-13)20-24-14(9-31-20)10-32-21-16-18(25-17(26-21)11-1-2-11)28(15-7-8-15)22(30)27-19(16)29/h3-6,9,11,15H,1-2,7-8,10H2,(H,27,29,30).
What are the key properties of 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 451.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24669558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).