N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide

C18H22ClN5O6 — CID 18274242

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C18H22ClN5O6/c1-3-4-7-23-15(20)14(16(25)21-18(23)27)22(8-9-30-2)17(26)12-10-11(24(28)29)5-6-13(12)19/h5-6,10H,3-4,7-9,20H2,1-2H3,(H,21,25,27)
InChIKeyQQCQSFLTZRTANG-UHFFFAOYSA-N
MW439.86 g/mol
LogP1.77
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide (PubChem CID 18274242) has the molecular formula C18H22ClN5O6 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
PubChem CID18274242
Molecular FormulaC18H22ClN5O6
Molecular Weight439.86 g/mol
Exact Mass439.13
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C18H22ClN5O6/c1-3-4-7-23-15(20)14(16(25)21-18(23)27)22(8-9-30-2)17(26)12-10-11(24(28)29)5-6-13(12)19/h5-6,10H,3-4,7-9,20H2,1-2H3,(H,21,25,27)
InChIKeyQQCQSFLTZRTANG-UHFFFAOYSA-N
XLogP1.77
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-butyl-2-(methylamino)-5-nitrobenzamide
CID 16963227
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4847773
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2,5-dichloro-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 39773263
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 26186064
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 16959407
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 24687196
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 4791005
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(4-nitrophenyl)acetamide
CID 42996309
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,4-dichloro-N-(3-methylbutyl)benzamide
CID 26185365

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide (CID 18274242) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide is CCCCn1c(N)c(N(CCOC)C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide?
The InChIKey is QQCQSFLTZRTANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O6/c1-3-4-7-23-15(20)14(16(25)21-18(23)27)22(8-9-30-2)17(26)12-10-11(24(28)29)5-6-13(12)19/h5-6,10H,3-4,7-9,20H2,1-2H3,(H,21,25,27).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide has a molecular weight of 439.86 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 18274242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).