6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione

C12H17ClN6O2S — CID 56810737

IUPAC6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)Cc2nnsc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H17ClN6O2S/c1-3-4-5-19-10(14)8(11(20)15-12(19)21)18(2)6-7-9(13)22-17-16-7/h3-6,14H2,1-2H3,(H,15,20,21)
InChIKeyYPFPOVRCMTUPSP-UHFFFAOYSA-N
MW344.83 g/mol
LogP1.06
Rot. Bonds6

About 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione

6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione (PubChem CID 56810737) has the molecular formula C12H17ClN6O2S and a molecular weight of 344.83 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione
PubChem CID56810737
Molecular FormulaC12H17ClN6O2S
Molecular Weight344.83 g/mol
Exact Mass344.08
IUPAC Name6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)Cc2nnsc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H17ClN6O2S/c1-3-4-5-19-10(14)8(11(20)15-12(19)21)18(2)6-7-9(13)22-17-16-7/h3-6,14H2,1-2H3,(H,15,20,21)
InChIKeyYPFPOVRCMTUPSP-UHFFFAOYSA-N
XLogP1.06
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione (CID 56810737) is 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(C)Cc2nnsc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione?
The InChIKey is YPFPOVRCMTUPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6O2S/c1-3-4-5-19-10(14)8(11(20)15-12(19)21)18(2)6-7-9(13)22-17-16-7/h3-6,14H2,1-2H3,(H,15,20,21).
What are the key properties of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione has a molecular weight of 344.83 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-methylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 56810737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).