6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione

C17H22N6O2S — CID 75383466

IUPAC6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)Cc2cccc3nsnc23)c(=O)[nH]c1=O
InChIInChI=1S/C17H22N6O2S/c1-3-5-9-23-15(18)14(16(24)19-17(23)25)22(4-2)10-11-7-6-8-12-13(11)21-26-20-12/h6-8H,3-5,9-10,18H2,1-2H3,(H,19,24,25)
InChIKeyNQYCDCBMRHQGOH-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.95
Rot. Bonds7

About 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione

6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione (PubChem CID 75383466) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
PubChem CID75383466
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)Cc2cccc3nsnc23)c(=O)[nH]c1=O
InChIInChI=1S/C17H22N6O2S/c1-3-5-9-23-15(18)14(16(24)19-17(23)25)22(4-2)10-11-7-6-8-12-13(11)21-26-20-12/h6-8H,3-5,9-10,18H2,1-2H3,(H,19,24,25)
InChIKeyNQYCDCBMRHQGOH-UHFFFAOYSA-N
XLogP1.95
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-5-[1,3-benzoxazol-2-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
CID 18136975
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
6-amino-1-butyl-5-[ethyl-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]amino]pyrimidine-2,4-dione
CID 78834984
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 24595641
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 18136980
6-amino-1-butyl-5-[ethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]amino]pyrimidine-2,4-dione
CID 55499123
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide
CID 55498315
6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione
CID 29467659
6-amino-1-butyl-5-[3-methylbutyl-[(3-methylquinoxalin-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 112808531
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953
6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 33411212

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione (CID 75383466) is 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N(CC)Cc2cccc3nsnc23)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione?
The InChIKey is NQYCDCBMRHQGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-3-5-9-23-15(18)14(16(24)19-17(23)25)22(4-2)10-11-7-6-8-12-13(11)21-26-20-12/h6-8H,3-5,9-10,18H2,1-2H3,(H,19,24,25).
What are the key properties of 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione?
6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione has a molecular weight of 374.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 75383466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).