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

C16H20N4O3 — CID 757418

IUPAC6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1
InChIInChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3
InChIKeyXKXRIVGVOQELNQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.48
Rot. Bonds3

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

6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 757418) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID757418
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1
InChIInChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3
InChIKeyXKXRIVGVOQELNQ-UHFFFAOYSA-N
XLogP0.48
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 757418) is 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(CN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XKXRIVGVOQELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 316.36 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 757418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).