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

C23H25N5O3S — CID 16610802

IUPAC3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2nc(-c3ccccc3)oc2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C23H25N5O3S/c1-13(2)11-28-19-18(22(29)27(5)23(28)30)21(25-15(4)24-19)32-12-17-14(3)31-20(26-17)16-9-7-6-8-10-16/h6-10,13H,11-12H2,1-5H3
InChIKeyANMQGKUZAVQEQT-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.71
Rot. Bonds6

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

3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16610802) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16610802
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2nc(-c3ccccc3)oc2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C23H25N5O3S/c1-13(2)11-28-19-18(22(29)27(5)23(28)30)21(25-15(4)24-19)32-12-17-14(3)31-20(26-17)16-9-7-6-8-10-16/h6-10,13H,11-12H2,1-5H3
InChIKeyANMQGKUZAVQEQT-UHFFFAOYSA-N
XLogP3.71
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16610802) is 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCc2nc(-c3ccccc3)oc2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ANMQGKUZAVQEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13(2)11-28-19-18(22(29)27(5)23(28)30)21(25-15(4)24-19)32-12-17-14(3)31-20(26-17)16-9-7-6-8-10-16/h6-10,13H,11-12H2,1-5H3.
What are the key properties of 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16610802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).