6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione

C23H36N4O2 — CID 11741734

IUPAC6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H36N4O2/c1-2-3-4-5-6-7-8-9-10-14-17-25-20-21(24)27(23(29)26-22(20)28)18-19-15-12-11-13-16-19/h11-13,15-16,25H,2-10,14,17-18,24H2,1H3,(H,26,28,29)
InChIKeyFHTSPPCGIRLNHO-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.50
Rot. Bonds14

About 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione

6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione (PubChem CID 11741734) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione
PubChem CID11741734
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H36N4O2/c1-2-3-4-5-6-7-8-9-10-14-17-25-20-21(24)27(23(29)26-22(20)28)18-19-15-12-11-13-16-19/h11-13,15-16,25H,2-10,14,17-18,24H2,1H3,(H,26,28,29)
InChIKeyFHTSPPCGIRLNHO-UHFFFAOYSA-N
XLogP4.50
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
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5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
CID 273579
6-Amino-1-benzyl-5-methylaminouracil
CID 726225
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2-(4-benzylpiperazin-1-yl)-N-(tert-butylcarbamoyl)acetamide
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6-Benzylamino-1H-pyrimidine-2,4-dione
CID 308654

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione (CID 11741734) is 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione is CCCCCCCCCCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione?
The InChIKey is FHTSPPCGIRLNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-2-3-4-5-6-7-8-9-10-14-17-25-20-21(24)27(23(29)26-22(20)28)18-19-15-12-11-13-16-19/h11-13,15-16,25H,2-10,14,17-18,24H2,1H3,(H,26,28,29).
What are the key properties of 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione?
6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione has a molecular weight of 400.57 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 11741734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).