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

C22H19N5O3S — CID 31205807

IUPAC1,7-dicyclopropyl-5-[(5-phenyl-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(-c4ccccc4)o3)c12
InChIInChI=1S/C22H19N5O3S/c28-20-17-19(27(14-8-9-14)22(29)26-20)24-18(13-6-7-13)25-21(17)31-11-16-23-10-15(30-16)12-4-2-1-3-5-12/h1-5,10,13-14H,6-9,11H2,(H,26,28,29)
InChIKeyNDYPBKACAXSABH-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.64
Rot. Bonds6

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

1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 31205807) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID31205807
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name1,7-dicyclopropyl-5-[(5-phenyl-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(-c4ccccc4)o3)c12
InChIInChI=1S/C22H19N5O3S/c28-20-17-19(27(14-8-9-14)22(29)26-20)24-18(13-6-7-13)25-21(17)31-11-16-23-10-15(30-16)12-4-2-1-3-5-12/h1-5,10,13-14H,6-9,11H2,(H,26,28,29)
InChIKeyNDYPBKACAXSABH-UHFFFAOYSA-N
XLogP3.64
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.64
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-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 31205807) is 1,7-dicyclopropyl-5-[(5-phenyl-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-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[(5-phenyl-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(-c4ccccc4)o3)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NDYPBKACAXSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-20-17-19(27(14-8-9-14)22(29)26-20)24-18(13-6-7-13)25-21(17)31-11-16-23-10-15(30-16)12-4-2-1-3-5-12/h1-5,10,13-14H,6-9,11H2,(H,26,28,29).
What are the key properties of 1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 433.49 g/mol, XLogP of 3.64, 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-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 31205807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).