6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C20H18N6O2 — CID 71794110

IUPAC6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCC(Nc1ncc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2n1)c1cccnc1
InChIInChI=1S/C20H18N6O2/c1-13(15-8-5-9-21-10-15)23-19-22-11-16-17(24-19)25-20(28)26(18(16)27)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H2,22,23,24,25,28)
InChIKeyVOPCVRCDQLTULX-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.10
Rot. Bonds5

About 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 71794110) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID71794110
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCC(Nc1ncc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2n1)c1cccnc1
InChIInChI=1S/C20H18N6O2/c1-13(15-8-5-9-21-10-15)23-19-22-11-16-17(24-19)25-20(28)26(18(16)27)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H2,22,23,24,25,28)
InChIKeyVOPCVRCDQLTULX-UHFFFAOYSA-N
XLogP2.10
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 71794110) is 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CC(Nc1ncc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2n1)c1cccnc1.
What is the InChIKey of 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is VOPCVRCDQLTULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13(15-8-5-9-21-10-15)23-19-22-11-16-17(24-19)25-20(28)26(18(16)27)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 374.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 71794110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).