N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide

C14H13BrN4O3 — CID 58046576

IUPACN-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN4O3/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22/h3-8H,1-2H3,(H,18,20)
InChIKeyOVSXRVROOJCHQE-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.41
Rot. Bonds4

About N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide

N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide (PubChem CID 58046576) has the molecular formula C14H13BrN4O3 and a molecular weight of 365.19 g/mol. Its IUPAC name is N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide
PubChem CID58046576
Molecular FormulaC14H13BrN4O3
Molecular Weight365.19 g/mol
Exact Mass364.02
IUPAC NameN-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN4O3/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22/h3-8H,1-2H3,(H,18,20)
InChIKeyOVSXRVROOJCHQE-UHFFFAOYSA-N
XLogP3.41
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

CID 14999851
CID 14999851
CID 139514551
CID 139514551
CID 60350871
CID 60350871
CID 108133061
CID 108133061
CID 108149743
CID 108149743
CID 108149744
CID 108149744
CID 108150204
CID 108150204
CID 57566529
CID 57566529
CID 57566634
CID 57566634
CID 57566645
CID 57566645
CID 58046578
CID 58046578
CID 68181912
CID 68181912

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?
The IUPAC name of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide (CID 58046576) is N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide.
What is the SMILES notation for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?
The canonical SMILES for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide is CC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?
The InChIKey is OVSXRVROOJCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22/h3-8H,1-2H3,(H,18,20).
What are the key properties of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?
N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide has a molecular weight of 365.19 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide is sourced from PubChem (CID 58046576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).