6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione

C16H26N6O4S — CID 55987260

IUPAC6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CCOC)Cc2nnc(OCC)s2)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N6O4S/c1-4-6-7-22-13(17)12(14(23)18-15(22)24)21(8-9-25-3)10-11-19-20-16(27-11)26-5-2/h4-10,17H2,1-3H3,(H,18,23,24)
InChIKeyNWIYQUKJMHAZSD-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.82
Rot. Bonds11

About 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione

6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione (PubChem CID 55987260) has the molecular formula C16H26N6O4S and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
PubChem CID55987260
Molecular FormulaC16H26N6O4S
Molecular Weight398.49 g/mol
Exact Mass398.17
IUPAC Name6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CCOC)Cc2nnc(OCC)s2)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N6O4S/c1-4-6-7-22-13(17)12(14(23)18-15(22)24)21(8-9-25-3)10-11-19-20-16(27-11)26-5-2/h4-10,17H2,1-3H3,(H,18,23,24)
InChIKeyNWIYQUKJMHAZSD-UHFFFAOYSA-N
XLogP0.82
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-amino-1-butyl-5-[2-methoxyethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 135759706
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 16524235
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid
CID 122120057
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 46508847
2-[2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589901
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-yl)-N-(2-methoxyethyl)acetamide
CID 8583535
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)acetamide
CID 11940307
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504769

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione (CID 55987260) is 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(CCOC)Cc2nnc(OCC)s2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The InChIKey is NWIYQUKJMHAZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4S/c1-4-6-7-22-13(17)12(14(23)18-15(22)24)21(8-9-25-3)10-11-19-20-16(27-11)26-5-2/h4-10,17H2,1-3H3,(H,18,23,24).
What are the key properties of 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione has a molecular weight of 398.49 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 55987260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).