N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

C19H21N7O5 — CID 25102660

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21N7O5/c1-11-15(26(30)31)12(2)25(22-11)10-14(27)23(3)16-17(20)24(19(29)21-18(16)28)9-13-7-5-4-6-8-13/h4-8H,9-10,20H2,1-3H3,(H,21,28,29)
InChIKeyZMAPUIBVAIIXMS-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.55
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (PubChem CID 25102660) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
PubChem CID25102660
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21N7O5/c1-11-15(26(30)31)12(2)25(22-11)10-14(27)23(3)16-17(20)24(19(29)21-18(16)28)9-13-7-5-4-6-8-13/h4-8H,9-10,20H2,1-3H3,(H,21,28,29)
InChIKeyZMAPUIBVAIIXMS-UHFFFAOYSA-N
XLogP0.55
TPSA162.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 50.55
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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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 55395783
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(2-methylprop-2-enyl)amino]acetamide
CID 8635399
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 29166370
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605012
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 55537745
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55433576
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55667044
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
CID 8635442

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (CID 25102660) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is Cc1nn(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The InChIKey is ZMAPUIBVAIIXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-11-15(26(30)31)12(2)25(22-11)10-14(27)23(3)16-17(20)24(19(29)21-18(16)28)9-13-7-5-4-6-8-13/h4-8H,9-10,20H2,1-3H3,(H,21,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide has a molecular weight of 427.42 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 25102660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).