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

C22H30N6O5 — CID 25102359

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O5/c1-3-5-11-26(18-19(23)27(12-6-4-2)22(31)25-20(18)29)21(30)14-7-10-16(24-15-8-9-15)17(13-14)28(32)33/h7,10,13,15,24H,3-6,8-9,11-12,23H2,1-2H3,(H,25,29,31)
InChIKeyKVRPCKOOZSFEOW-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.85
Rot. Bonds11

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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 25102359) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID25102359
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide
SMILESCCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O5/c1-3-5-11-26(18-19(23)27(12-6-4-2)22(31)25-20(18)29)21(30)14-7-10-16(24-15-8-9-15)17(13-14)28(32)33/h7,10,13,15,24H,3-6,8-9,11-12,23H2,1-2H3,(H,25,29,31)
InChIKeyKVRPCKOOZSFEOW-UHFFFAOYSA-N
XLogP2.85
TPSA156.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
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-3,4-difluorobenzamide
CID 30434613
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
CID 16963227
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
CID 26211500
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(propan-2-ylsulfamoyl)benzamide
CID 16593377
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-6-methylpyridine-3-carboxamide
CID 30289922
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-butyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 16550098
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24982337
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)-4-(propan-2-ylsulfamoyl)-N-propylbenzamide
CID 16594295
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 16959407
4-(cyclopropylamino)-N-ethyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855043

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide (CID 25102359) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide is CCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)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-butyl-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is KVRPCKOOZSFEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-3-5-11-26(18-19(23)27(12-6-4-2)22(31)25-20(18)29)21(30)14-7-10-16(24-15-8-9-15)17(13-14)28(32)33/h7,10,13,15,24H,3-6,8-9,11-12,23H2,1-2H3,(H,25,29,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 458.52 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 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)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 25102359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).