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

C23H22N4O4 — CID 3980264

IUPACbenzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C23H22N4O4/c1-14-17(22(29)31-13-15-8-5-4-6-9-15)18(16-10-7-11-24-12-16)19-20(25-14)26(2)23(30)27(3)21(19)28/h4-12,18,25H,13H2,1-3H3
InChIKeyHDKTUSOSDNCLTA-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.05
Rot. Bonds4

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

benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3980264) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID3980264
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namebenzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C23H22N4O4/c1-14-17(22(29)31-13-15-8-5-4-6-9-15)18(16-10-7-11-24-12-16)19-20(25-14)26(2)23(30)27(3)21(19)28/h4-12,18,25H,13H2,1-3H3
InChIKeyHDKTUSOSDNCLTA-UHFFFAOYSA-N
XLogP2.05
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.05
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-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 3980264) is benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2c(n(C)c(=O)n(C)c2=O)N1.
What is the InChIKey of benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HDKTUSOSDNCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-17(22(29)31-13-15-8-5-4-6-9-15)18(16-10-7-11-24-12-16)19-20(25-14)26(2)23(30)27(3)21(19)28/h4-12,18,25H,13H2,1-3H3.
What are the key properties of benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
benzyl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.05, 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-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).