6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione

C22H25N5O4 — CID 33411212

IUPAC6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25N5O4/c1-2-3-13-26-20(23)19(21(28)24-22(26)29)25(14-16-7-5-4-6-8-16)15-17-9-11-18(12-10-17)27(30)31/h4-12H,2-3,13-15,23H2,1H3,(H,24,28,29)
InChIKeyAAIRFVLGSHCDQE-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.03
Rot. Bonds9

About 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione

6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione (PubChem CID 33411212) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
PubChem CID33411212
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25N5O4/c1-2-3-13-26-20(23)19(21(28)24-22(26)29)25(14-16-7-5-4-6-8-16)15-17-9-11-18(12-10-17)27(30)31/h4-12H,2-3,13-15,23H2,1H3,(H,24,28,29)
InChIKeyAAIRFVLGSHCDQE-UHFFFAOYSA-N
XLogP3.03
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.03
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

6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
4-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-3-nitrobenzamide
CID 30871134
6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 55851918
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-carbamoylpropanamide
CID 30891861
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(4-nitrophenyl)acetamide
CID 42996309
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871068
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 34651789
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 16959407
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione (CID 33411212) is 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione?
The InChIKey is AAIRFVLGSHCDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-2-3-13-26-20(23)19(21(28)24-22(26)29)25(14-16-7-5-4-6-8-16)15-17-9-11-18(12-10-17)27(30)31/h4-12H,2-3,13-15,23H2,1H3,(H,24,28,29).
What are the key properties of 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione?
6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 33411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).