4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide

C23H26N6O5 — CID 30871134

IUPAC4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C23H26N6O5/c1-2-3-11-28-20(24)19(22(31)26-23(28)32)27(13-15-7-5-4-6-8-15)14-17-10-9-16(21(25)30)12-18(17)29(33)34/h4-10,12H,2-3,11,13-14,24H2,1H3,(H2,25,30)(H,26,31,32)
InChIKeyHRJLEMBOYMTALN-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.13
Rot. Bonds10

About 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide

4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide (PubChem CID 30871134) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide
PubChem CID30871134
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C23H26N6O5/c1-2-3-11-28-20(24)19(22(31)26-23(28)32)27(13-15-7-5-4-6-8-15)14-17-10-9-16(21(25)30)12-18(17)29(33)34/h4-10,12H,2-3,11,13-14,24H2,1H3,(H2,25,30)(H,26,31,32)
InChIKeyHRJLEMBOYMTALN-UHFFFAOYSA-N
XLogP2.13
TPSA170.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.13
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

6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 33411212
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646790
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-carbamoylpropanamide
CID 30891861
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126
6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871068
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid
CID 122120057
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 34652407

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide (CID 30871134) is 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide is CCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide?
The InChIKey is HRJLEMBOYMTALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-2-3-11-28-20(24)19(22(31)26-23(28)32)27(13-15-7-5-4-6-8-15)14-17-10-9-16(21(25)30)12-18(17)29(33)34/h4-10,12H,2-3,11,13-14,24H2,1H3,(H2,25,30)(H,26,31,32).
What are the key properties of 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide?
4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide has a molecular weight of 466.50 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 30871134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).