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

C14H21ClN6O3S — CID 30768457

IUPAC6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CCOC)Cc2nnsc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C14H21ClN6O3S/c1-3-4-5-21-12(16)10(13(22)17-14(21)23)20(6-7-24-2)8-9-11(15)25-19-18-9/h3-8,16H2,1-2H3,(H,17,22,23)
InChIKeyHXJSZWOXUNYLSP-UHFFFAOYSA-N
MW388.88 g/mol
LogP1.08
Rot. Bonds9

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

6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione (PubChem CID 30768457) has the molecular formula C14H21ClN6O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
PubChem CID30768457
Molecular FormulaC14H21ClN6O3S
Molecular Weight388.88 g/mol
Exact Mass388.11
IUPAC Name6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CCOC)Cc2nnsc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C14H21ClN6O3S/c1-3-4-5-21-12(16)10(13(22)17-14(21)23)20(6-7-24-2)8-9-11(15)25-19-18-9/h3-8,16H2,1-2H3,(H,17,22,23)
InChIKeyHXJSZWOXUNYLSP-UHFFFAOYSA-N
XLogP1.08
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione (CID 30768457) is 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(CCOC)Cc2nnsc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The InChIKey is HXJSZWOXUNYLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6O3S/c1-3-4-5-21-12(16)10(13(22)17-14(21)23)20(6-7-24-2)8-9-11(15)25-19-18-9/h3-8,16H2,1-2H3,(H,17,22,23).
What are the key properties of 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione has a molecular weight of 388.88 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 30768457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).