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

C22H25N3O6 — CID 41092582

IUPAC2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C22H25N3O6/c1-11(2)9-29-21(27)16-12(3)23-19-18(20(26)25(5)22(28)24(19)4)17(16)13-6-7-14-15(8-13)31-10-30-14/h6-8,11,17,23H,9-10H2,1-5H3/t17-/m1/s1
InChIKeySVPZMCQZXRBYAB-QGZVFWFLSA-N
MW427.46 g/mol
LogP1.84
Rot. Bonds4

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

2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 41092582) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID41092582
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C22H25N3O6/c1-11(2)9-29-21(27)16-12(3)23-19-18(20(26)25(5)22(28)24(19)4)17(16)13-6-7-14-15(8-13)31-10-30-14/h6-8,11,17,23H,9-10H2,1-5H3/t17-/m1/s1
InChIKeySVPZMCQZXRBYAB-QGZVFWFLSA-N
XLogP1.84
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 18867027
2-methylpropyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 51921767
2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 18867037
2-methylpropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007514
prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860494
benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860493
prop-2-enyl (5R)-5-(4-fluorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172543
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172513
prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172538
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
methyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7160979
prop-2-enyl (5R)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 41092564

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 41092582) is 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)c2c(n(C)c(=O)n(C)c2=O)N1.
What is the InChIKey of 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SVPZMCQZXRBYAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-11(2)9-29-21(27)16-12(3)23-19-18(20(26)25(5)22(28)24(19)4)17(16)13-6-7-14-15(8-13)31-10-30-14/h6-8,11,17,23H,9-10H2,1-5H3/t17-/m1/s1.
What are the key properties of 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (5S)-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 41092582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).