6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione

C14H16ClN3O2S — CID 2379433

IUPAC6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H16ClN3O2S/c1-2-3-8-18-12(16)11(13(19)17-14(18)20)21-10-6-4-9(15)5-7-10/h4-7H,2-3,8,16H2,1H3,(H,17,19,20)
InChIKeyZFMQNMHXVJNBOX-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.72
Rot. Bonds5

About 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione

6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione (PubChem CID 2379433) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione
PubChem CID2379433
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H16ClN3O2S/c1-2-3-8-18-12(16)11(13(19)17-14(18)20)21-10-6-4-9(15)5-7-10/h4-7H,2-3,8,16H2,1H3,(H,17,19,20)
InChIKeyZFMQNMHXVJNBOX-UHFFFAOYSA-N
XLogP2.72
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione (CID 2379433) is 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione is CCCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione?
The InChIKey is ZFMQNMHXVJNBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-3-8-18-12(16)11(13(19)17-14(18)20)21-10-6-4-9(15)5-7-10/h4-7H,2-3,8,16H2,1H3,(H,17,19,20).
What are the key properties of 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione?
6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione has a molecular weight of 325.82 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-(4-chlorophenyl)sulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 2379433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).