[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H21N5O7 — CID 4519274

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIInChI=1S/C19H21N5O7/c1-21-16(20)15(17(26)22(2)19(21)28)14(25)10-31-18(27)11-5-6-12(13(9-11)24(29)30)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10,20H2,1-2H3
InChIKeyFCMKYXAHMPSYRB-UHFFFAOYSA-N
MW431.41 g/mol
LogP0.21
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 4519274) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID4519274
Molecular FormulaC19H21N5O7
Molecular Weight431.41 g/mol
Exact Mass431.14
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIInChI=1S/C19H21N5O7/c1-21-16(20)15(17(26)22(2)19(21)28)14(25)10-31-18(27)11-5-6-12(13(9-11)24(29)30)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10,20H2,1-2H3
InChIKeyFCMKYXAHMPSYRB-UHFFFAOYSA-N
XLogP0.21
TPSA159.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2352495
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4551307
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857832
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 29143973
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 4519274) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is Cn1c(N)c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is FCMKYXAHMPSYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-21-16(20)15(17(26)22(2)19(21)28)14(25)10-31-18(27)11-5-6-12(13(9-11)24(29)30)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10,20H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 431.41 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 4519274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).