6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride

C12H22ClN5O2 — CID 2826363

IUPAC6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2
InChIInChI=1S/C12H21N5O2.ClH/c1-15-10-9(11(18)16(2)12(15)19)7-17(8-14-10)6-4-3-5-13;/h14H,3-8,13H2,1-2H3;1H
InChIKeyNOIZOEZWGOVKAU-UHFFFAOYSA-N
MW303.79 g/mol
LogP-0.57
Rot. Bonds4

About 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride

6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 2826363) has the molecular formula C12H22ClN5O2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride
PubChem CID2826363
Molecular FormulaC12H22ClN5O2
Molecular Weight303.79 g/mol
Exact Mass303.15
IUPAC Name6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2
InChIInChI=1S/C12H21N5O2.ClH/c1-15-10-9(11(18)16(2)12(15)19)7-17(8-14-10)6-4-3-5-13;/h14H,3-8,13H2,1-2H3;1H
InChIKeyNOIZOEZWGOVKAU-UHFFFAOYSA-N
XLogP-0.57
TPSA85.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-ethoxypropyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20866984
1,3-dimethyl-6-(2-piperidin-1-ylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20866981
1,3,6-trimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 2738035
6-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20866983
1,3-dimethyl-6-(3-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 942002
1-(4-aminobutyl)piperazine-2,5-dione
CID 54292363
4-(5-aminopentyl)-1,4-diazepan-2-one
CID 65361478
1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 14110840
1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane
CID 145188757
4-(4-methylpiperazin-1-yl)butan-1-amine;hydrochloride
CID 174573387
1-(3-aminopropyl)-3,6-dimethyl-5H-cyclopenta[d]pyrimidine-2,4-dione
CID 165046710
4-piperazin-1-ylbutan-1-amine;dihydrochloride
CID 139993876

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride (CID 2826363) is 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride is Cl.Cn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2.
What is the InChIKey of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is NOIZOEZWGOVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2.ClH/c1-15-10-9(11(18)16(2)12(15)19)7-17(8-14-10)6-4-3-5-13;/h14H,3-8,13H2,1-2H3;1H.
What are the key properties of 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride?
6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 2826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).