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

C22H19N5O5 — CID 53332511

IUPAC6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(C(C)Nc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)cc1
InChIInChI=1S/C22H19N5O5/c1-12(13-3-6-15(30-2)7-4-13)24-21-23-10-16-19(25-21)26-22(29)27(20(16)28)14-5-8-17-18(9-14)32-11-31-17/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26,29)
InChIKeyBDYZFKTVUODWMV-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.38
Rot. Bonds5

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

6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332511) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332511
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(C(C)Nc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)cc1
InChIInChI=1S/C22H19N5O5/c1-12(13-3-6-15(30-2)7-4-13)24-21-23-10-16-19(25-21)26-22(29)27(20(16)28)14-5-8-17-18(9-14)32-11-31-17/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26,29)
InChIKeyBDYZFKTVUODWMV-UHFFFAOYSA-N
XLogP2.38
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332977
6-(1,3-benzodioxol-5-yl)-2-[2-(cyclohexen-1-yl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332467
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
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
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
CID 42934023
3-(1,3-benzodioxol-5-yl)-6-methoxy-2-methylquinazolin-4-one
CID 42507232
N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562813
2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 159980239
3-[5-fluoro-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285211
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347664
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332511) is 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccc(C(C)Nc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is BDYZFKTVUODWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-12(13-3-6-15(30-2)7-4-13)24-21-23-10-16-19(25-21)26-22(29)27(20(16)28)14-5-8-17-18(9-14)32-11-31-17/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26,29).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 433.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).