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

C22H18FN5O3S — CID 31206826

IUPAC1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3ncc(-c4ccc(F)cc4)o3)c12
InChIInChI=1S/C22H18FN5O3S/c23-13-5-3-11(4-6-13)15-9-24-16(31-15)10-32-21-17-19(25-18(26-21)12-1-2-12)28(14-7-8-14)22(30)27-20(17)29/h3-6,9,12,14H,1-2,7-8,10H2,(H,27,29,30)
InChIKeyQOTLVCDLKZENKL-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.78
Rot. Bonds6

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

1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 31206826) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID31206826
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3ncc(-c4ccc(F)cc4)o3)c12
InChIInChI=1S/C22H18FN5O3S/c23-13-5-3-11(4-6-13)15-9-24-16(31-15)10-32-21-17-19(25-18(26-21)12-1-2-12)28(14-7-8-14)22(30)27-20(17)29/h3-6,9,12,14H,1-2,7-8,10H2,(H,27,29,30)
InChIKeyQOTLVCDLKZENKL-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-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 31206826) is 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3ncc(-c4ccc(F)cc4)o3)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is QOTLVCDLKZENKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-13-5-3-11(4-6-13)15-9-24-16(31-15)10-32-21-17-19(25-18(26-21)12-1-2-12)28(14-7-8-14)22(30)27-20(17)29/h3-6,9,12,14H,1-2,7-8,10H2,(H,27,29,30).
What are the key properties of 1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-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-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 31206826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).