N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide

C19H25N5O5 — CID 4848031

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N5O5/c1-11(2)9-22(18(26)13-6-5-7-14(8-13)24(28)29)15-16(20)23(10-12(3)4)19(27)21-17(15)25/h5-8,11-12H,9-10,20H2,1-4H3,(H,21,25,27)
InChIKeyYWEKHXIIDRAETB-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.99
Rot. Bonds7

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 4848031) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID4848031
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N5O5/c1-11(2)9-22(18(26)13-6-5-7-14(8-13)24(28)29)15-16(20)23(10-12(3)4)19(27)21-17(15)25/h5-8,11-12H,9-10,20H2,1-4H3,(H,21,25,27)
InChIKeyYWEKHXIIDRAETB-UHFFFAOYSA-N
XLogP1.99
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.99
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

N-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
N-{[(1-cyclopropylethyl)amino]carbonyl}-3-nitrobenzamide
CID 2829762
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-methyl-4-nitrobenzamide
CID 3718299
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[2-(3-Nitro-phenyl)-1-(pyrrolidine-1-carbonyl)-vinyl]-benzamide
CID 2208187
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
CID 2238371
3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2452549
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,5-dinitrobenzamide
CID 3095057

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide (CID 4848031) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide is CC(C)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is YWEKHXIIDRAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-11(2)9-22(18(26)13-6-5-7-14(8-13)24(28)29)15-16(20)23(10-12(3)4)19(27)21-17(15)25/h5-8,11-12H,9-10,20H2,1-4H3,(H,21,25,27).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 403.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4848031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).