1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C17H22N4O2 — CID 2073680

IUPAC1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1
InChIInChI=1S/C17H22N4O2/c1-2-3-9-20-11-14-15(18-12-20)21(17(23)19-16(14)22)10-13-7-5-4-6-8-13/h4-8,18H,2-3,9-12H2,1H3,(H,19,22,23)
InChIKeyDFNXCZKRLKSELX-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.57
Rot. Bonds5

About 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2073680) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2073680
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1
InChIInChI=1S/C17H22N4O2/c1-2-3-9-20-11-14-15(18-12-20)21(17(23)19-16(14)22)10-13-7-5-4-6-8-13/h4-8,18H,2-3,9-12H2,1H3,(H,19,22,23)
InChIKeyDFNXCZKRLKSELX-UHFFFAOYSA-N
XLogP1.57
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(2S)-butan-2-yl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 29057750
6-[(1S)-1-phenylethyl]-1-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7710968
4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020
1-[(2-chlorophenyl)methyl]-6-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7711053
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
1-benzyl-4-butylpiperazine;ethane
CID 90954358
1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16764326
6-amino-1-benzyl-5-(butylamino)pyrimidine-2,4-dione
CID 3828480
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10858162

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2073680) is 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DFNXCZKRLKSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-3-9-20-11-14-15(18-12-20)21(17(23)19-16(14)22)10-13-7-5-4-6-8-13/h4-8,18H,2-3,9-12H2,1H3,(H,19,22,23).
What are the key properties of 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 314.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2073680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).