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

C20H27N5O6 — CID 43008125

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
SMILESCOCCCN(C(=O)Cc1ccccc1[N+](=O)[O-])c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6/c1-13(2)12-24-18(21)17(19(27)22-20(24)28)23(9-6-10-31-3)16(26)11-14-7-4-5-8-15(14)25(29)30/h4-5,7-8,13H,6,9-12,21H2,1-3H3,(H,22,27,28)
InChIKeyQVFNXRWFASJOCM-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.30
Rot. Bonds10

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

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide (PubChem CID 43008125) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
PubChem CID43008125
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
SMILESCOCCCN(C(=O)Cc1ccccc1[N+](=O)[O-])c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6/c1-13(2)12-24-18(21)17(19(27)22-20(24)28)23(9-6-10-31-3)16(26)11-14-7-4-5-8-15(14)25(29)30/h4-5,7-8,13H,6,9-12,21H2,1-3H3,(H,22,27,28)
InChIKeyQVFNXRWFASJOCM-UHFFFAOYSA-N
XLogP1.30
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
CID 42995892
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 26183585
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-tert-butylphenoxy)-N-(3-methoxypropyl)acetamide
CID 26183852
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55388297
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 31524199
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 55606562
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916290
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 26181942

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide (CID 43008125) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide is COCCCN(C(=O)Cc1ccccc1[N+](=O)[O-])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-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide?
The InChIKey is QVFNXRWFASJOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-13(2)12-24-18(21)17(19(27)22-20(24)28)23(9-6-10-31-3)16(26)11-14-7-4-5-8-15(14)25(29)30/h4-5,7-8,13H,6,9-12,21H2,1-3H3,(H,22,27,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide has a molecular weight of 433.47 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 43008125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).