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

C19H17BrN4O3 — CID 74925780

IUPAC1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2ccccc2Br)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C19H17BrN4O3/c20-13-9-5-4-8-12(13)15-14-16(22-18(26)21-15)24(19(27)23-17(14)25)10-11-6-2-1-3-7-11/h1-9,14-16H,10H2,(H2,21,22,26)(H,23,25,27)
InChIKeySKSFTYDPLDMLGL-UHFFFAOYSA-N
MW429.27 g/mol
LogP2.50
Rot. Bonds3

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

1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925780) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925780
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2ccccc2Br)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C19H17BrN4O3/c20-13-9-5-4-8-12(13)15-14-16(22-18(26)21-15)24(19(27)23-17(14)25)10-11-6-2-1-3-7-11/h1-9,14-16H,10H2,(H2,21,22,26)(H,23,25,27)
InChIKeySKSFTYDPLDMLGL-UHFFFAOYSA-N
XLogP2.50
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925780) is 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is O=C1NC(c2ccccc2Br)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1.
What is the InChIKey of 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is SKSFTYDPLDMLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c20-13-9-5-4-8-12(13)15-14-16(22-18(26)21-15)24(19(27)23-17(14)25)10-11-6-2-1-3-7-11/h1-9,14-16H,10H2,(H2,21,22,26)(H,23,25,27).
What are the key properties of 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 429.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).