1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C21H19N5O3 — CID 74925884

IUPAC1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2c[nH]c3ccccc23)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C21H19N5O3/c27-19-16-17(14-10-22-15-9-5-4-8-13(14)15)23-20(28)24-18(16)26(21(29)25-19)11-12-6-2-1-3-7-12/h1-10,16-18,22H,11H2,(H2,23,24,28)(H,25,27,29)
InChIKeyUVVMYSYWDSMTEY-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.22
Rot. Bonds3

About 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925884) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925884
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2c[nH]c3ccccc23)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C21H19N5O3/c27-19-16-17(14-10-22-15-9-5-4-8-13(14)15)23-20(28)24-18(16)26(21(29)25-19)11-12-6-2-1-3-7-12/h1-10,16-18,22H,11H2,(H2,23,24,28)(H,25,27,29)
InChIKeyUVVMYSYWDSMTEY-UHFFFAOYSA-N
XLogP2.22
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925884) is 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is O=C1NC(c2c[nH]c3ccccc23)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1.
What is the InChIKey of 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is UVVMYSYWDSMTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-19-16-17(14-10-22-15-9-5-4-8-13(14)15)23-20(28)24-18(16)26(21(29)25-19)11-12-6-2-1-3-7-12/h1-10,16-18,22H,11H2,(H2,23,24,28)(H,25,27,29).
What are the key properties of 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 389.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).