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

C14H22ClN3O4 — CID 70345270

IUPAC6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)O)CC2
InChIInChI=1S/C14H21N3O4.ClH/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);1H
InChIKeyINTPOZBMUFSZTK-UHFFFAOYSA-N
MW331.80 g/mol
LogP0.50
Rot. Bonds6

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

6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride (PubChem CID 70345270) has the molecular formula C14H22ClN3O4 and a molecular weight of 331.80 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;hydrochloride.

Molecular Properties

Compound Name6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride
PubChem CID70345270
Molecular FormulaC14H22ClN3O4
Molecular Weight331.80 g/mol
Exact Mass331.13
IUPAC Name6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2c(c1=O)CN(CCCCCC(=O)O)CC2
InChIInChI=1S/C14H21N3O4.ClH/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);1H
InChIKeyINTPOZBMUFSZTK-UHFFFAOYSA-N
XLogP0.50
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 50.50
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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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;hydrochloride?
The IUPAC name of 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride (CID 70345270) is 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride.
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;hydrochloride?
The canonical SMILES for 6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is INTPOZBMUFSZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.ClH/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);1H.
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;hydrochloride?
6-(3-methyl-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)hexanoic acid;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 0.50, 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;hydrochloride is sourced from PubChem (CID 70345270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).