tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate

C18H29N3O4 — CID 19423358

IUPACtert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate
SMILESCn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-15(22)8-6-5-7-10-21-11-9-14-13(12-21)16(23)20(4)17(24)19-14/h5-12H2,1-4H3,(H,19,24)
InChIKeySWYGEMOTKWBXFT-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.33
Rot. Bonds6

About tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate

tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate (PubChem CID 19423358) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate
PubChem CID19423358
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate
SMILESCn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-15(22)8-6-5-7-10-21-11-9-14-13(12-21)16(23)20(4)17(24)19-14/h5-12H2,1-4H3,(H,19,24)
InChIKeySWYGEMOTKWBXFT-UHFFFAOYSA-N
XLogP1.33
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate?
The IUPAC name of tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate (CID 19423358) is tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate.
What is the SMILES notation for tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate?
The canonical SMILES for tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate is Cn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate?
The InChIKey is SWYGEMOTKWBXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)25-15(22)8-6-5-7-10-21-11-9-14-13(12-21)16(23)20(4)17(24)19-14/h5-12H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate?
tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate has a molecular weight of 351.45 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate is sourced from PubChem (CID 19423358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).