6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione

C12H22N4O2 — CID 3813450

IUPAC6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C12H22N4O2/c1-4-5-6-14-9-10(13)16(7-8(2)3)12(18)15-11(9)17/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)
InChIKeyQXTFPADPHONNDK-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.99
Rot. Bonds6

About 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 3813450) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID3813450
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C12H22N4O2/c1-4-5-6-14-9-10(13)16(7-8(2)3)12(18)15-11(9)17/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)
InChIKeyQXTFPADPHONNDK-UHFFFAOYSA-N
XLogP0.99
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.99
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 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 3813450) is 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione is CCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is QXTFPADPHONNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-4-5-6-14-9-10(13)16(7-8(2)3)12(18)15-11(9)17/h8,14H,4-7,13H2,1-3H3,(H,15,17,18).
What are the key properties of 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 254.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(butylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3813450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).