benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C23H23N3O5 — CID 4860454

IUPACbenzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C23H23N3O5/c1-13-10-11-16(31-13)18-17(22(28)30-12-15-8-6-5-7-9-15)14(2)24-20-19(18)21(27)26(4)23(29)25(20)3/h5-11,18,24H,12H2,1-4H3
InChIKeyDVDVUXSDRBCVJZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.56
Rot. Bonds4

About benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4860454) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID4860454
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namebenzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C23H23N3O5/c1-13-10-11-16(31-13)18-17(22(28)30-12-15-8-6-5-7-9-15)14(2)24-20-19(18)21(27)26(4)23(29)25(20)3/h5-11,18,24H,12H2,1-4H3
InChIKeyDVDVUXSDRBCVJZ-UHFFFAOYSA-N
XLogP2.56
TPSA95.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 4860454) is benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)c2c(n(C)c(=O)n(C)c2=O)N1.
What is the InChIKey of benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DVDVUXSDRBCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-13-10-11-16(31-13)18-17(22(28)30-12-15-8-6-5-7-9-15)14(2)24-20-19(18)21(27)26(4)23(29)25(20)3/h5-11,18,24H,12H2,1-4H3.
What are the key properties of benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4860454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).