7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H22ClN5O3S — CID 16556651

IUPAC7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ncc(-c4ccc(Cl)cc4)o3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C22H22ClN5O3S/c1-22(2,3)20-25-17-16(19(29)28(5)21(30)27(17)4)18(26-20)32-11-15-24-10-14(31-15)12-6-8-13(23)9-7-12/h6-10H,11H2,1-5H3
InChIKeyNQXWPCDHENBMKW-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.93
Rot. Bonds4

About 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16556651) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16556651
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ncc(-c4ccc(Cl)cc4)o3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C22H22ClN5O3S/c1-22(2,3)20-25-17-16(19(29)28(5)21(30)27(17)4)18(26-20)32-11-15-24-10-14(31-15)12-6-8-13(23)9-7-12/h6-10H,11H2,1-5H3
InChIKeyNQXWPCDHENBMKW-UHFFFAOYSA-N
XLogP3.93
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16556651) is 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3ncc(-c4ccc(Cl)cc4)o3)nc(C(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NQXWPCDHENBMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-22(2,3)20-25-17-16(19(29)28(5)21(30)27(17)4)18(26-20)32-11-15-24-10-14(31-15)12-6-8-13(23)9-7-12/h6-10H,11H2,1-5H3.
What are the key properties of 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 471.97 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16556651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).