6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione

C17H21N5O5 — CID 26506118

IUPAC6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CNc2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N5O5/c1-10(2)9-21-15(18)14(16(24)20(3)17(21)25)13(23)8-19-11-5-4-6-12(7-11)22(26)27/h4-7,10,19H,8-9,18H2,1-3H3
InChIKeyDMOWBSCLPNBCOW-UHFFFAOYSA-N
MW375.39 g/mol
LogP0.99
Rot. Bonds7

About 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione

6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione (PubChem CID 26506118) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione
PubChem CID26506118
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CNc2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N5O5/c1-10(2)9-21-15(18)14(16(24)20(3)17(21)25)13(23)8-19-11-5-4-6-12(7-11)22(26)27/h4-7,10,19H,8-9,18H2,1-3H3
InChIKeyDMOWBSCLPNBCOW-UHFFFAOYSA-N
XLogP0.99
TPSA142.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione (CID 26506118) is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CNc2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione?
The InChIKey is DMOWBSCLPNBCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-10(2)9-21-15(18)14(16(24)20(3)17(21)25)13(23)8-19-11-5-4-6-12(7-11)22(26)27/h4-7,10,19H,8-9,18H2,1-3H3.
What are the key properties of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione?
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione has a molecular weight of 375.39 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(3-nitroanilino)acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 26506118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).