6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione

C25H23N5O4 — CID 34646790

IUPAC6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
SMILESNc1c(N(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H23N5O4/c26-23-22(24(31)27-25(32)29(23)16-19-11-5-2-6-12-19)28(15-18-9-3-1-4-10-18)17-20-13-7-8-14-21(20)30(33)34/h1-14H,15-17,26H2,(H,27,31,32)
InChIKeyWRYDUPCCQBTDKS-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.28
Rot. Bonds8

About 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione (PubChem CID 34646790) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
PubChem CID34646790
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
SMILESNc1c(N(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H23N5O4/c26-23-22(24(31)27-25(32)29(23)16-19-11-5-2-6-12-19)28(15-18-9-3-1-4-10-18)17-20-13-7-8-14-21(20)30(33)34/h1-14H,15-17,26H2,(H,27,31,32)
InChIKeyWRYDUPCCQBTDKS-UHFFFAOYSA-N
XLogP3.28
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione (CID 34646790) is 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione is Nc1c(N(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione?
The InChIKey is WRYDUPCCQBTDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c26-23-22(24(31)27-25(32)29(23)16-19-11-5-2-6-12-19)28(15-18-9-3-1-4-10-18)17-20-13-7-8-14-21(20)30(33)34/h1-14H,15-17,26H2,(H,27,31,32).
What are the key properties of 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione has a molecular weight of 457.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 34646790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).