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

C19H16Cl2N4O3 — CID 74925790

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2ccc(Cl)c(Cl)c2)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C19H16Cl2N4O3/c20-12-7-6-11(8-13(12)21)15-14-16(23-18(27)22-15)25(19(28)24-17(14)26)9-10-4-2-1-3-5-10/h1-8,14-16H,9H2,(H2,22,23,27)(H,24,26,28)
InChIKeyRURXRIPJOSIBJA-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.04
Rot. Bonds3

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

1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925790) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925790
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2ccc(Cl)c(Cl)c2)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C19H16Cl2N4O3/c20-12-7-6-11(8-13(12)21)15-14-16(23-18(27)22-15)25(19(28)24-17(14)26)9-10-4-2-1-3-5-10/h1-8,14-16H,9H2,(H2,22,23,27)(H,24,26,28)
InChIKeyRURXRIPJOSIBJA-UHFFFAOYSA-N
XLogP3.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925790) is 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is O=C1NC(c2ccc(Cl)c(Cl)c2)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is RURXRIPJOSIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c20-12-7-6-11(8-13(12)21)15-14-16(23-18(27)22-15)25(19(28)24-17(14)26)9-10-4-2-1-3-5-10/h1-8,14-16H,9H2,(H2,22,23,27)(H,24,26,28).
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 419.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).