6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C21H21N5O4 — CID 53332467

IUPAC6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCCC3=CCCCC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N5O4/c27-19-15-11-23-20(22-9-8-13-4-2-1-3-5-13)24-18(15)25-21(28)26(19)14-6-7-16-17(10-14)30-12-29-16/h4,6-7,10-11H,1-3,5,8-9,12H2,(H2,22,23,24,25,28)
InChIKeyJSSPTKYHFDBCQE-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.50
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332467) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332467
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCCC3=CCCCC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N5O4/c27-19-15-11-23-20(22-9-8-13-4-2-1-3-5-13)24-18(15)25-21(28)26(19)14-6-7-16-17(10-14)30-12-29-16/h4,6-7,10-11H,1-3,5,8-9,12H2,(H2,22,23,24,25,28)
InChIKeyJSSPTKYHFDBCQE-UHFFFAOYSA-N
XLogP2.50
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332511
6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332999
2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 159980239
6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332993
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333326
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109251157
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2540069
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 5159776
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332467) is 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NCCC3=CCCCC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is JSSPTKYHFDBCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-19-15-11-23-20(22-9-8-13-4-2-1-3-5-13)24-18(15)25-21(28)26(19)14-6-7-16-17(10-14)30-12-29-16/h4,6-7,10-11H,1-3,5,8-9,12H2,(H2,22,23,24,25,28).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 407.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).