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

C22H23N5O3S — CID 16520543

IUPAC3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2ncc(-c3ccccc3)o2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C22H23N5O3S/c1-13(2)11-27-19-18(21(28)26(4)22(27)29)20(25-14(3)24-19)31-12-17-23-10-16(30-17)15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3
InChIKeyKNVNHERLNOIDQV-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.40
Rot. Bonds6

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

3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16520543) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16520543
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2ncc(-c3ccccc3)o2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C22H23N5O3S/c1-13(2)11-27-19-18(21(28)26(4)22(27)29)20(25-14(3)24-19)31-12-17-23-10-16(30-17)15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3
InChIKeyKNVNHERLNOIDQV-UHFFFAOYSA-N
XLogP3.40
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16520543) is 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCc2ncc(-c3ccccc3)o2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KNVNHERLNOIDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13(2)11-27-19-18(21(28)26(4)22(27)29)20(25-14(3)24-19)31-12-17-23-10-16(30-17)15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 437.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-methylpropyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16520543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).