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

C16H18N4O4 — CID 695550

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc3c(c1)OCO3)CN2
InChIInChI=1S/C16H18N4O4/c1-18-14-11(15(21)19(2)16(18)22)7-20(8-17-14)6-10-3-4-12-13(5-10)24-9-23-12/h3-5,17H,6-9H2,1-2H3
InChIKeyIQPNHGXWHUTQLQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.20
Rot. Bonds2

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

6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 695550) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID695550
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc3c(c1)OCO3)CN2
InChIInChI=1S/C16H18N4O4/c1-18-14-11(15(21)19(2)16(18)22)7-20(8-17-14)6-10-3-4-12-13(5-10)24-9-23-12/h3-5,17H,6-9H2,1-2H3
InChIKeyIQPNHGXWHUTQLQ-UHFFFAOYSA-N
XLogP0.20
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 44246403
CID 44246403
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 1512045
2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
(5E)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-3-butyl-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1612818
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6-dimethylpyrimidin-4(3H)-one
CID 135515832
7-Benzo[1,3]dioxol-5-ylmethyl-5,9-dihydroxy-pyrrolo[3,4-g]quinoxaline-6,8-dione
CID 6096802
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 651760
N-(1,3-benzodioxol-5-ylmethyl)-2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 663493
(5Z)-5-{1-[(1,3-benzodioxol-5-ylmethyl)amino]ethylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 932046
(5Z)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1400846
(5Z)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-6-hydroxy-3-(2-phenylethyl)pyrimidine-2,4(3H,5H)-dione
CID 1402210
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2415597

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 695550) is 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc3c(c1)OCO3)CN2.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IQPNHGXWHUTQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-18-14-11(15(21)19(2)16(18)22)7-20(8-17-14)6-10-3-4-12-13(5-10)24-9-23-12/h3-5,17H,6-9H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 330.34 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 695550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).