5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione

C23H44N4O2 — CID 10409207

IUPAC5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCNc1[nH]c(=O)n(C)c(=O)c1N
InChIInChI=1S/C23H44N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-20(24)22(28)27(2)23(29)26-21/h25H,3-19,24H2,1-2H3,(H,26,29)
InChIKeyQGVUFCVNDRHXTJ-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.33
Rot. Bonds18

About 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione

5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione (PubChem CID 10409207) has the molecular formula C23H44N4O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
PubChem CID10409207
Molecular FormulaC23H44N4O2
Molecular Weight408.63 g/mol
Exact Mass408.35
IUPAC Name5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCNc1[nH]c(=O)n(C)c(=O)c1N
InChIInChI=1S/C23H44N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-20(24)22(28)27(2)23(29)26-21/h25H,3-19,24H2,1-2H3,(H,26,29)
InChIKeyQGVUFCVNDRHXTJ-UHFFFAOYSA-N
XLogP5.33
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione (CID 10409207) is 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione is CCCCCCCCCCCCCCCCCCNc1[nH]c(=O)n(C)c(=O)c1N.
What is the InChIKey of 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is QGVUFCVNDRHXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-20(24)22(28)27(2)23(29)26-21/h25H,3-19,24H2,1-2H3,(H,26,29).
What are the key properties of 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione?
5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 408.63 g/mol, XLogP of 5.33, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10409207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).