5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione

C15H18N4O3 — CID 10266899

IUPAC5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H18N4O3/c1-2-3-9-18-12(17)11(16)14(21)19(15(18)22)13(20)10-7-5-4-6-8-10/h4-8H,2-3,9,16-17H2,1H3
InChIKeyPTVSUNQAOLOVTQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.66
Rot. Bonds4

About 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione

5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione (PubChem CID 10266899) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione
PubChem CID10266899
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H18N4O3/c1-2-3-9-18-12(17)11(16)14(21)19(15(18)22)13(20)10-7-5-4-6-8-10/h4-8H,2-3,9,16-17H2,1H3
InChIKeyPTVSUNQAOLOVTQ-UHFFFAOYSA-N
XLogP0.66
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione?
The IUPAC name of 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione (CID 10266899) is 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione?
The InChIKey is PTVSUNQAOLOVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-3-9-18-12(17)11(16)14(21)19(15(18)22)13(20)10-7-5-4-6-8-10/h4-8H,2-3,9,16-17H2,1H3.
What are the key properties of 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione?
5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione has a molecular weight of 302.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 10266899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).