N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide

C18H23N5O5 — CID 29309974

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2cccc([N+](=O)[O-])c2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N5O5/c1-4-6-10-22-15(19)14(16(24)20-18(22)26)21(5-2)17(25)12-8-7-9-13(11(12)3)23(27)28/h7-9H,4-6,10,19H2,1-3H3,(H,20,24,26)
InChIKeyINYBAXFCTPVREM-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.80
Rot. Bonds7

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide (PubChem CID 29309974) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide
PubChem CID29309974
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2cccc([N+](=O)[O-])c2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N5O5/c1-4-6-10-22-15(19)14(16(24)20-18(22)26)21(5-2)17(25)12-8-7-9-13(11(12)3)23(27)28/h7-9H,4-6,10,19H2,1-3H3,(H,20,24,26)
InChIKeyINYBAXFCTPVREM-UHFFFAOYSA-N
XLogP1.80
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-ethoxy-N-ethylbenzamide
CID 18077269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methylfuran-3-carboxamide
CID 18196708
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-bromo-N-ethylbenzamide
CID 7925744
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)-2-methyl-N-(2-methylpropyl)benzamide
CID 26200695
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
CID 26205814
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)-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 26206430
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55339175
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
CID 16963227
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-(3-methylbutyl)benzamide
CID 26185350

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide (CID 29309974) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide is CCCCn1c(N)c(N(CC)C(=O)c2cccc([N+](=O)[O-])c2C)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide?
The InChIKey is INYBAXFCTPVREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-4-6-10-22-15(19)14(16(24)20-18(22)26)21(5-2)17(25)12-8-7-9-13(11(12)3)23(27)28/h7-9H,4-6,10,19H2,1-3H3,(H,20,24,26).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide has a molecular weight of 389.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 29309974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).