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

C16H20N4O2 — CID 695630

IUPAC1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(CCc1ccccc1)CN2
InChIInChI=1S/C16H20N4O2/c1-18-14-13(15(21)19(2)16(18)22)10-20(11-17-14)9-8-12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3
InChIKeyHMMFMLNYNJCCNL-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.51
Rot. Bonds3

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

1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 695630) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID695630
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)CN(CCc1ccccc1)CN2
InChIInChI=1S/C16H20N4O2/c1-18-14-13(15(21)19(2)16(18)22)10-20(11-17-14)9-8-12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3
InChIKeyHMMFMLNYNJCCNL-UHFFFAOYSA-N
XLogP0.51
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 695630) is 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)CN(CCc1ccccc1)CN2.
What is the InChIKey of 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is HMMFMLNYNJCCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-18-14-13(15(21)19(2)16(18)22)10-20(11-17-14)9-8-12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 300.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2-phenylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 695630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).