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

C14H21N3O4 — CID 19423332

IUPAC6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid
SMILESCn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)O)CC2
InChIInChI=1S/C14H21N3O4/c1-16-13(20)10-9-17(7-4-2-3-5-12(18)19)8-6-11(10)15-14(16)21/h2-9H2,1H3,(H,15,21)(H,18,19)
InChIKeyQKTAIHPRGIVERK-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.08
Rot. Bonds6

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

6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid (PubChem CID 19423332) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid
PubChem CID19423332
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid
SMILESCn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)O)CC2
InChIInChI=1S/C14H21N3O4/c1-16-13(20)10-9-17(7-4-2-3-5-12(18)19)8-6-11(10)15-14(16)21/h2-9H2,1H3,(H,15,21)(H,18,19)
InChIKeyQKTAIHPRGIVERK-UHFFFAOYSA-N
XLogP0.08
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-Dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanoic acid
CID 11368400
Tert-butyl 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoate
CID 19423358
3-(2,4-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinazolinyl)-propanecarboxylic acid
CID 21916435
carbonic acid;3-propyl-5,6,7,8-tetrahydro-1H-quinazoline-2,4-dione
CID 69961417
6-(3-Methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride
CID 70345270
6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 43352997

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid?
The IUPAC name of 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid (CID 19423332) is 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid.
What is the SMILES notation for 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid?
The canonical SMILES for 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid is Cn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)O)CC2.
What is the InChIKey of 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid?
The InChIKey is QKTAIHPRGIVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-16-13(20)10-9-17(7-4-2-3-5-12(18)19)8-6-11(10)15-14(16)21/h2-9H2,1H3,(H,15,21)(H,18,19).
What are the key properties of 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid?
6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid is sourced from PubChem (CID 19423332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).