N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide

C22H28N4O4 — CID 8838834

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide
SMILESCCCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O4/c1-3-5-9-13-25(21(28)17-14-15-10-7-8-11-16(15)30-17)18-19(23)26(12-6-4-2)22(29)24-20(18)27/h7-8,10-11,14H,3-6,9,12-13,23H2,1-2H3,(H,24,27,29)
InChIKeyRQTUWIQNDVHWJW-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.50
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide (PubChem CID 8838834) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide
PubChem CID8838834
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide
SMILESCCCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O4/c1-3-5-9-13-25(21(28)17-14-15-10-7-8-11-16(15)30-17)18-19(23)26(12-6-4-2)22(29)24-20(18)27/h7-8,10-11,14H,3-6,9,12-13,23H2,1-2H3,(H,24,27,29)
InChIKeyRQTUWIQNDVHWJW-UHFFFAOYSA-N
XLogP3.50
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-oxochromene-3-carboxamide
CID 26185426
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 43032737
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(methoxymethyl)-N-pentyl-1-benzofuran-2-carboxamide
CID 55341580
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 55448114
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-2-(trifluoromethyl)benzamide
CID 26205785
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylfuran-2-carboxamide
CID 18084185
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,6-dichloro-N-pentylpyridine-2-carboxamide
CID 26205838
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-5-bromofuran-2-carboxamide
CID 26186357
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-5-methylfuran-2-carboxamide
CID 18077285
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-methylsulfanylbenzamide
CID 26185536
benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987801

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide (CID 8838834) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide is CCCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide?
The InChIKey is RQTUWIQNDVHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-5-9-13-25(21(28)17-14-15-10-7-8-11-16(15)30-17)18-19(23)26(12-6-4-2)22(29)24-20(18)27/h7-8,10-11,14H,3-6,9,12-13,23H2,1-2H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8838834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).