N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide

C21H29BrN4O4 — CID 26205740

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1cc(OC)ccc1Br)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H29BrN4O4/c1-4-6-8-12-25(20(28)15-13-14(30-3)9-10-16(15)22)17-18(23)26(11-7-5-2)21(29)24-19(17)27/h9-10,13H,4-8,11-12,23H2,1-3H3,(H,24,27,29)
InChIKeyGHSZPKAAZVEJKD-UHFFFAOYSA-N
MW481.39 g/mol
LogP3.53
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide (PubChem CID 26205740) has the molecular formula C21H29BrN4O4 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide
PubChem CID26205740
Molecular FormulaC21H29BrN4O4
Molecular Weight481.39 g/mol
Exact Mass480.14
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1cc(OC)ccc1Br)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H29BrN4O4/c1-4-6-8-12-25(20(28)15-13-14(30-3)9-10-16(15)22)17-18(23)26(11-7-5-2)21(29)24-19(17)27/h9-10,13H,4-8,11-12,23H2,1-3H3,(H,24,27,29)
InChIKeyGHSZPKAAZVEJKD-UHFFFAOYSA-N
XLogP3.53
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 53.53
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)-2-bromo-N-butyl-5-methoxybenzamide
CID 26185525
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2,5-dimethoxybenzamide
CID 30846713
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide
CID 46611762
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-2-(trifluoromethyl)benzamide
CID 26205785
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)-6-chloro-2-methyl-N-pentylquinoline-3-carboxamide
CID 55478385
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-butylpyridine-3-carboxamide
CID 16550113
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-methylsulfanylbenzamide
CID 26185536
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide
CID 8838834
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide (CID 26205740) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide is CCCCCN(C(=O)c1cc(OC)ccc1Br)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide?
The InChIKey is GHSZPKAAZVEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O4/c1-4-6-8-12-25(20(28)15-13-14(30-3)9-10-16(15)22)17-18(23)26(11-7-5-2)21(29)24-19(17)27/h9-10,13H,4-8,11-12,23H2,1-3H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-methoxy-N-pentylbenzamide has a molecular weight of 481.39 g/mol, XLogP of 3.53, 10 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)-2-bromo-5-methoxy-N-pentylbenzamide is sourced from PubChem (CID 26205740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).