6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C22H25N5O5 — CID 55851918

IUPAC6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(CCc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25N5O5/c1-32-14-13-26-20(23)19(21(28)24-22(26)29)25(15-17-5-3-2-4-6-17)12-11-16-7-9-18(10-8-16)27(30)31/h2-10H,11-15,23H2,1H3,(H,24,28,29)
InChIKeyRBXVYUQCNGGKSV-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.92
Rot. Bonds10

About 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 55851918) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID55851918
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(CCc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25N5O5/c1-32-14-13-26-20(23)19(21(28)24-22(26)29)25(15-17-5-3-2-4-6-17)12-11-16-7-9-18(10-8-16)27(30)31/h2-10H,11-15,23H2,1H3,(H,24,28,29)
InChIKeyRBXVYUQCNGGKSV-UHFFFAOYSA-N
XLogP1.92
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.92
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

6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 33411212
6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777857
6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 36956398
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
CID 4847794
6-amino-5-[benzyl(cyclohexylmethyl)amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 46594963
6-amino-5-[benzyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777873
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide
CID 26118483
6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 112841376
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid
CID 122120057
6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 46537618

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 55851918) is 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(N(CCc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is RBXVYUQCNGGKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-32-14-13-26-20(23)19(21(28)24-22(26)29)25(15-17-5-3-2-4-6-17)12-11-16-7-9-18(10-8-16)27(30)31/h2-10H,11-15,23H2,1H3,(H,24,28,29).
What are the key properties of 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 439.47 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 55851918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).