methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate

C21H18N4O5S — CID 18553689

IUPACmethyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C21H18N4O5S/c1-24-17-15(19(26)25(2)21(24)28)18(23-16(22-17)12-7-5-4-6-8-12)31-11-13-9-10-14(30-13)20(27)29-3/h4-10H,11H2,1-3H3
InChIKeyBOBZQTUZPCKDLL-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.37
Rot. Bonds5

About methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 18553689) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID18553689
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Namemethyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C21H18N4O5S/c1-24-17-15(19(26)25(2)21(24)28)18(23-16(22-17)12-7-5-4-6-8-12)31-11-13-9-10-14(30-13)20(27)29-3/h4-10H,11H2,1-3H3
InChIKeyBOBZQTUZPCKDLL-UHFFFAOYSA-N
XLogP2.37
TPSA109.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 18553689) is methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)o1.
What is the InChIKey of methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BOBZQTUZPCKDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-24-17-15(19(26)25(2)21(24)28)18(23-16(22-17)12-7-5-4-6-8-12)31-11-13-9-10-14(30-13)20(27)29-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 18553689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).