5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione

C14H18N4O2 — CID 11254336

IUPAC5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
SMILESCCCn1c(=O)c(N)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C14H18N4O2/c1-2-8-17-13(19)11(15)12(16)18(14(17)20)9-10-6-4-3-5-7-10/h3-7H,2,8-9,15-16H2,1H3
InChIKeyIKKRCMAXZREWHW-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.63
Rot. Bonds4

About 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione

5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione (PubChem CID 11254336) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
PubChem CID11254336
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
SMILESCCCn1c(=O)c(N)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C14H18N4O2/c1-2-8-17-13(19)11(15)12(16)18(14(17)20)9-10-6-4-3-5-7-10/h3-7H,2,8-9,15-16H2,1H3
InChIKeyIKKRCMAXZREWHW-UHFFFAOYSA-N
XLogP0.63
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione?
The IUPAC name of 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione (CID 11254336) is 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione.
What is the SMILES notation for 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione?
The canonical SMILES for 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione is CCCn1c(=O)c(N)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione?
The InChIKey is IKKRCMAXZREWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-8-17-13(19)11(15)12(16)18(14(17)20)9-10-6-4-3-5-7-10/h3-7H,2,8-9,15-16H2,1H3.
What are the key properties of 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione?
5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione has a molecular weight of 274.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione is sourced from PubChem (CID 11254336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).